N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide

C23H27N9O2 — CID 66802027

IUPACN-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCCn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21
InChIInChI=1S/C23H27N9O2/c1-2-31-20-17(28-21(31)22(33)25-12-14-5-6-14)19(26-13-27-20)30-10-7-15(8-11-30)32-16-4-3-9-24-18(16)29-23(32)34/h3-4,9,13-15H,2,5-8,10-12H2,1H3,(H,25,33)(H,24,29,34)
InChIKeyPCKLDVRQXSYLKL-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.87
Rot. Bonds6

About N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide

N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide (PubChem CID 66802027) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide
PubChem CID66802027
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC NameN-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCCn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21
InChIInChI=1S/C23H27N9O2/c1-2-31-20-17(28-21(31)22(33)25-12-14-5-6-14)19(26-13-27-20)30-10-7-15(8-11-30)32-16-4-3-9-24-18(16)29-23(32)34/h3-4,9,13-15H,2,5-8,10-12H2,1H3,(H,25,33)(H,24,29,34)
InChIKeyPCKLDVRQXSYLKL-UHFFFAOYSA-N
XLogP1.87
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide (CID 66802027) is N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide is CCn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21.
What is the InChIKey of N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide?
The InChIKey is PCKLDVRQXSYLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-2-31-20-17(28-21(31)22(33)25-12-14-5-6-14)19(26-13-27-20)30-10-7-15(8-11-30)32-16-4-3-9-24-18(16)29-23(32)34/h3-4,9,13-15H,2,5-8,10-12H2,1H3,(H,25,33)(H,24,29,34).
What are the key properties of N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide?
N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-9-ethyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide is sourced from PubChem (CID 66802027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).