N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine

C30H32ClN7O2 — CID 138692762

IUPACN-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(N(Cc2ccc(OC)cc2)Cc2nccc(Cl)n2)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C30H32ClN7O2/c1-6-40-30-23(8-7-14-33-30)24-16-25(29-28(34-24)20(4)36-38(29)19(2)3)37(18-27-32-15-13-26(31)35-27)17-21-9-11-22(39-5)12-10-21/h7-16,19H,6,17-18H2,1-5H3
InChIKeySHVUNECGBVFKIT-UHFFFAOYSA-N
MW558.09 g/mol
LogP6.44
Rot. Bonds10

About N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine

N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (PubChem CID 138692762) has the molecular formula C30H32ClN7O2 and a molecular weight of 558.09 g/mol. Its IUPAC name is N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
PubChem CID138692762
Molecular FormulaC30H32ClN7O2
Molecular Weight558.09 g/mol
Exact Mass557.23
IUPAC NameN-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(N(Cc2ccc(OC)cc2)Cc2nccc(Cl)n2)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C30H32ClN7O2/c1-6-40-30-23(8-7-14-33-30)24-16-25(29-28(34-24)20(4)36-38(29)19(2)3)37(18-27-32-15-13-26(31)35-27)17-21-9-11-22(39-5)12-10-21/h7-16,19H,6,17-18H2,1-5H3
InChIKeySHVUNECGBVFKIT-UHFFFAOYSA-N
XLogP6.44
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.09
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The IUPAC name of N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (CID 138692762) is N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is CCOc1ncccc1-c1cc(N(Cc2ccc(OC)cc2)Cc2nccc(Cl)n2)c2c(n1)c(C)nn2C(C)C.
What is the InChIKey of N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The InChIKey is SHVUNECGBVFKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O2/c1-6-40-30-23(8-7-14-33-30)24-16-25(29-28(34-24)20(4)36-38(29)19(2)3)37(18-27-32-15-13-26(31)35-27)17-21-9-11-22(39-5)12-10-21/h7-16,19H,6,17-18H2,1-5H3.
What are the key properties of N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 558.09 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloropyrimidin-2-yl)methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 138692762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).