N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone

C63H97Cl2N21O6Si — CID 158862597

IUPACN-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone
SMILESCC(C)(C)OC(=O)N1CCCCC(N)C1.CC(C)(C)OC(=O)N1CCCCC(Nc2ncnc3c2cnn3COCC[Si](C)(C)C)C1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(Nc2ncnc3[nH]ncc23)C1.c1nc(NC2CCCCNC2)c2cn[nH]c2n1
InChIInChI=1S/C22H38N6O3Si.C19H21Cl2N7O.C11H16N6.C11H22N2O2/c1-22(2,3)31-21(29)27-10-8-7-9-17(14-27)26-19-18-13-25-28(20(18)24-15-23-19)16-30-11-12-32(4,5)6;20-12-5-13(21)7-15(6-12)22-9-17(29)28-4-2-1-3-14(10-28)26-18-16-8-25-27-19(16)24-11-23-18;1-2-4-12-5-8(3-1)16-10-9-6-15-17-11(9)14-7-13-10;1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h13,15,17H,7-12,14,16H2,1-6H3,(H,23,24,26);5-8,11,14,22H,1-4,9-10H2,(H2,23,24,25,26,27);6-8,12H,1-5H2,(H2,13,14,15,16,17);9H,4-8,12H2,1-3H3
InChIKeyJAVHFNQTTCXXLF-UHFFFAOYSA-N
MW1343.60 g/mol
LogP10.55
Rot. Bonds14

About N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone

N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone (PubChem CID 158862597) has the molecular formula C63H97Cl2N21O6Si and a molecular weight of 1343.60 g/mol. Its IUPAC name is N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone.

Molecular Properties

Compound NameN-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone
PubChem CID158862597
Molecular FormulaC63H97Cl2N21O6Si
Molecular Weight1343.60 g/mol
Exact Mass1341.71
IUPAC NameN-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone
SMILESCC(C)(C)OC(=O)N1CCCCC(N)C1.CC(C)(C)OC(=O)N1CCCCC(Nc2ncnc3c2cnn3COCC[Si](C)(C)C)C1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(Nc2ncnc3[nH]ncc23)C1.c1nc(NC2CCCCNC2)c2cn[nH]c2n1
InChIInChI=1S/C22H38N6O3Si.C19H21Cl2N7O.C11H16N6.C11H22N2O2/c1-22(2,3)31-21(29)27-10-8-7-9-17(14-27)26-19-18-13-25-28(20(18)24-15-23-19)16-30-11-12-32(4,5)6;20-12-5-13(21)7-15(6-12)22-9-17(29)28-4-2-1-3-14(10-28)26-18-16-8-25-27-19(16)24-11-23-18;1-2-4-12-5-8(3-1)16-10-9-6-15-17-11(9)14-7-13-10;1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h13,15,17H,7-12,14,16H2,1-6H3,(H,23,24,26);5-8,11,14,22H,1-4,9-10H2,(H2,23,24,25,26,27);6-8,12H,1-5H2,(H2,13,14,15,16,17);9H,4-8,12H2,1-3H3
InChIKeyJAVHFNQTTCXXLF-UHFFFAOYSA-N
XLogP10.55
TPSA327.31 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001343.60
LogP ≤ 510.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone with MolForge

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Related Compounds

1-(3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl-N-methylamino) azepan-1-yl)-2-(3,5-dichlorophenylamino)ethanone
CID 68070462
2-(3,5-dichloroanilino)-1-[(2R,3S)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56969437
2-(3,5-dichloroanilino)-1-[(2R,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56969654
2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 56970064
2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
CID 67517225
2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
CID 67517226
2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
CID 67518327
2-(3,5-dichloroanilino)-1-[2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 76452743
(R)-2-(3,5-dichlorophenylamino)-1-(3-(methyl(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)piperidin-1-yl)ethanone
CID 86706448
2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 118906721
2-(3,5-dichloroanilino)-1-[(2S,3R)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906808
2-(3,5-dichloroanilino)-1-[(2S,3S)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906809

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone?
The IUPAC name of N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone (CID 158862597) is N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone.
What is the SMILES notation for N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone?
The canonical SMILES for N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone is CC(C)(C)OC(=O)N1CCCCC(N)C1.CC(C)(C)OC(=O)N1CCCCC(Nc2ncnc3c2cnn3COCC[Si](C)(C)C)C1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(Nc2ncnc3[nH]ncc23)C1.c1nc(NC2CCCCNC2)c2cn[nH]c2n1.
What is the InChIKey of N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone?
The InChIKey is JAVHFNQTTCXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O3Si.C19H21Cl2N7O.C11H16N6.C11H22N2O2/c1-22(2,3)31-21(29)27-10-8-7-9-17(14-27)26-19-18-13-25-28(20(18)24-15-23-19)16-30-11-12-32(4,5)6;20-12-5-13(21)7-15(6-12)22-9-17(29)28-4-2-1-3-14(10-28)26-18-16-8-25-27-19(16)24-11-23-18;1-2-4-12-5-8(3-1)16-10-9-6-15-17-11(9)14-7-13-10;1-11(2,3)15-10(14)13-7-5-4-6-9(12)8-13/h13,15,17H,7-12,14,16H2,1-6H3,(H,23,24,26);5-8,11,14,22H,1-4,9-10H2,(H2,23,24,25,26,27);6-8,12H,1-5H2,(H2,13,14,15,16,17);9H,4-8,12H2,1-3H3.
What are the key properties of N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone?
N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone has a molecular weight of 1343.60 g/mol, XLogP of 10.55, 14 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-aminoazepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)azepan-1-yl]ethanone is sourced from PubChem (CID 158862597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).