carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate

C29H30ClFN8O3 — CID 123317639

IUPACcarbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cncc(Cl)c2)c2c(n1)nc(C1(F)CCOc3cccnc31)n2CC1CCC(CC)CC1
InChIInChI=1S/C29H30ClFN8O3/c1-2-16-5-7-17(8-6-16)15-39-22-21(18-12-19(30)14-34-13-18)36-26(24(32)42-28(33)40)37-25(22)38-27(39)29(31)9-11-41-20-4-3-10-35-23(20)29/h3-4,10,12-14,16-17,32H,2,5-9,11,15H2,1H3,(H2,33,40)/b32-24-
InChIKeyAKBKSKYAJRTUIG-TZHWMEPESA-N
MW593.06 g/mol
LogP5.57
Rot. Bonds6

About carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate

carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate (PubChem CID 123317639) has the molecular formula C29H30ClFN8O3 and a molecular weight of 593.06 g/mol. Its IUPAC name is carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate.

Molecular Properties

Compound Namecarbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate
PubChem CID123317639
Molecular FormulaC29H30ClFN8O3
Molecular Weight593.06 g/mol
Exact Mass592.21
IUPAC Namecarbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(-c2cncc(Cl)c2)c2c(n1)nc(C1(F)CCOc3cccnc31)n2CC1CCC(CC)CC1
InChIInChI=1S/C29H30ClFN8O3/c1-2-16-5-7-17(8-6-16)15-39-22-21(18-12-19(30)14-34-13-18)36-26(24(32)42-28(33)40)37-25(22)38-27(39)29(31)9-11-41-20-4-3-10-35-23(20)29/h3-4,10,12-14,16-17,32H,2,5-9,11,15H2,1H3,(H2,33,40)/b32-24-
InChIKeyAKBKSKYAJRTUIG-TZHWMEPESA-N
XLogP5.57
TPSA154.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.06
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate?
The IUPAC name of carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate (CID 123317639) is carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate.
What is the SMILES notation for carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate?
The canonical SMILES for carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate is [H]/N=C(\OC(N)=O)c1nc(-c2cncc(Cl)c2)c2c(n1)nc(C1(F)CCOc3cccnc31)n2CC1CCC(CC)CC1.
What is the InChIKey of carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate?
The InChIKey is AKBKSKYAJRTUIG-TZHWMEPESA-N. The full InChI is InChI=1S/C29H30ClFN8O3/c1-2-16-5-7-17(8-6-16)15-39-22-21(18-12-19(30)14-34-13-18)36-26(24(32)42-28(33)40)37-25(22)38-27(39)29(31)9-11-41-20-4-3-10-35-23(20)29/h3-4,10,12-14,16-17,32H,2,5-9,11,15H2,1H3,(H2,33,40)/b32-24-.
What are the key properties of carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate?
carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate has a molecular weight of 593.06 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate is sourced from PubChem (CID 123317639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).