[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid

C25H35N9O3 — CID 170351690

IUPAC[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid
SMILESCCN(CC)c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(CN(C)C(=O)O)n1
InChIInChI=1S/C25H35N9O3/c1-5-33(6-2)22-12-17(11-18(29-22)15-32(4)25(35)36)21-14-27-23(26)24(30-21)37-20-13-28-34(16-20)19-7-9-31(3)10-8-19/h11-14,16,19H,5-10,15H2,1-4H3,(H2,26,27)(H,35,36)
InChIKeyMDHCYGXDVMFEKF-UHFFFAOYSA-N
MW509.62 g/mol
LogP3.33
Rot. Bonds9

About [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid

[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid (PubChem CID 170351690) has the molecular formula C25H35N9O3 and a molecular weight of 509.62 g/mol. Its IUPAC name is [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid
PubChem CID170351690
Molecular FormulaC25H35N9O3
Molecular Weight509.62 g/mol
Exact Mass509.29
IUPAC Name[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid
SMILESCCN(CC)c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(CN(C)C(=O)O)n1
InChIInChI=1S/C25H35N9O3/c1-5-33(6-2)22-12-17(11-18(29-22)15-32(4)25(35)36)21-14-27-23(26)24(30-21)37-20-13-28-34(16-20)19-7-9-31(3)10-8-19/h11-14,16,19H,5-10,15H2,1-4H3,(H2,26,27)(H,35,36)
InChIKeyMDHCYGXDVMFEKF-UHFFFAOYSA-N
XLogP3.33
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

US10112942, Example 41
CID 134436387
US20240317714, Example A64
CID 166982860
US20240317714, Example A51
CID 166983008
tert-butyl (3R)-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 58303513
Tert-butyl 3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 76753543
(3R)-2-tert-butyl-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid
CID 87098877
(3R)-3-[[6-[6-(2,2-difluoroethoxy)pyrazolo[1,5-a]pyrazin-3-yl]pyrazin-2-yl]amino]piperidine-1-carboxylic acid
CID 89762846
N-methyl-N-[2-[methyl-[6-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypyrazin-2-yl]amino]ethyl]acetamide
CID 117773184
tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118494633
tert-butyl (2R)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118494650
Tert-butyl 4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 126600731
4-[4-Amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid
CID 152746707

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid?
The IUPAC name of [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid (CID 170351690) is [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid?
The canonical SMILES for [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid is CCN(CC)c1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(CN(C)C(=O)O)n1.
What is the InChIKey of [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid?
The InChIKey is MDHCYGXDVMFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O3/c1-5-33(6-2)22-12-17(11-18(29-22)15-32(4)25(35)36)21-14-27-23(26)24(30-21)37-20-13-28-34(16-20)19-7-9-31(3)10-8-19/h11-14,16,19H,5-10,15H2,1-4H3,(H2,26,27)(H,35,36).
What are the key properties of [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid?
[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid has a molecular weight of 509.62 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid is sourced from PubChem (CID 170351690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).