tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C46H66N16O6 — CID 162257417

IUPACtert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(N)c(NC4CCCC4)n3)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)nc2)CC1
InChIInChI=1S/C23H32N8O4.C23H34N8O2/c1-23(2,3)35-22(32)30-12-10-29(11-13-30)17-8-9-19(24-14-17)27-21-25-15-18(31(33)34)20(28-21)26-16-6-4-5-7-16;1-23(2,3)33-22(32)31-12-10-30(11-13-31)17-8-9-19(25-14-17)28-21-26-15-18(24)20(29-21)27-16-6-4-5-7-16/h8-9,14-16H,4-7,10-13H2,1-3H3,(H2,24,25,26,27,28);8-9,14-16H,4-7,10-13,24H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyZYTWUXCGZPFCLW-UHFFFAOYSA-N
MW939.14 g/mol
LogP7.54
Rot. Bonds11

About tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 162257417) has the molecular formula C46H66N16O6 and a molecular weight of 939.14 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID162257417
Molecular FormulaC46H66N16O6
Molecular Weight939.14 g/mol
Exact Mass938.54
IUPAC Nametert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(N)c(NC4CCCC4)n3)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)nc2)CC1
InChIInChI=1S/C23H32N8O4.C23H34N8O2/c1-23(2,3)35-22(32)30-12-10-29(11-13-30)17-8-9-19(24-14-17)27-21-25-15-18(31(33)34)20(28-21)26-16-6-4-5-7-16;1-23(2,3)33-22(32)31-12-10-30(11-13-31)17-8-9-19(25-14-17)28-21-26-15-18(24)20(29-21)27-16-6-4-5-7-16/h8-9,14-16H,4-7,10-13H2,1-3H3,(H2,24,25,26,27,28);8-9,14-16H,4-7,10-13,24H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyZYTWUXCGZPFCLW-UHFFFAOYSA-N
XLogP7.54
TPSA260.18 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.14
LogP ≤ 57.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 18335020
Tert-butyl 3-((5-fluoro-2-((6-(4-methylpiperazin-1-yl)-pyridin-3-yl)amino)pyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 71014821
(R)-tert-Butyl 3-(2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-ylamino)piperidine-1-carboxylate
CID 86692671
Tert-butyl 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 89755263
Tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 90358923
Tert-butyl 3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118620651
tert-butyl (3R)-3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118620652
tert-butyl (3R)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 169033217
Tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 169033341
tert-butyl (3S)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 169033477
Tert-butyl 4-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2-(trifluoromethyl)piperazine-1-carboxylate
CID 169033563
2-[[4-[4-(Tert-butoxycarbonyl)piperazin-1-yl]phenyl]-amino]-4-(cyclopentylamino)-5-nitropyrimidine
CID 58786785

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 162257417) is tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(N)c(NC4CCCC4)n3)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZYTWUXCGZPFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O4.C23H34N8O2/c1-23(2,3)35-22(32)30-12-10-29(11-13-30)17-8-9-19(24-14-17)27-21-25-15-18(31(33)34)20(28-21)26-16-6-4-5-7-16;1-23(2,3)33-22(32)31-12-10-30(11-13-31)17-8-9-19(25-14-17)28-21-26-15-18(24)20(29-21)27-16-6-4-5-7-16/h8-9,14-16H,4-7,10-13H2,1-3H3,(H2,24,25,26,27,28);8-9,14-16H,4-7,10-13,24H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 939.14 g/mol, XLogP of 7.54, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-amino-4-(cyclopentylamino)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 162257417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).