[4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate

C27H25ClF2N4O3 — CID 130220820

IUPAC[4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate
SMILESCC1CCC(Cn2c(C(F)c3ccccc3F)cc3nc(OC(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H25ClF2N4O3/c1-15-6-8-16(9-7-15)14-34-22(23(30)19-4-2-3-5-20(19)29)11-21-25(34)24(17-10-18(28)13-31-12-17)33-26(32-21)37-27(35)36/h2-5,10-13,15-16,23H,6-9,14H2,1H3,(H,35,36)
InChIKeyKSBPRGUNHYKPPO-UHFFFAOYSA-N
MW526.97 g/mol
LogP7.23
Rot. Bonds6

About [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate

[4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate (PubChem CID 130220820) has the molecular formula C27H25ClF2N4O3 and a molecular weight of 526.97 g/mol. Its IUPAC name is [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate
PubChem CID130220820
Molecular FormulaC27H25ClF2N4O3
Molecular Weight526.97 g/mol
Exact Mass526.16
IUPAC Name[4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate
SMILESCC1CCC(Cn2c(C(F)c3ccccc3F)cc3nc(OC(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H25ClF2N4O3/c1-15-6-8-16(9-7-15)14-34-22(23(30)19-4-2-3-5-20(19)29)11-21-25(34)24(17-10-18(28)13-31-12-17)33-26(32-21)37-27(35)36/h2-5,10-13,15-16,23H,6-9,14H2,1H3,(H,35,36)
InChIKeyKSBPRGUNHYKPPO-UHFFFAOYSA-N
XLogP7.23
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.97
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?
The IUPAC name of [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate (CID 130220820) is [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?
The canonical SMILES for [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate is CC1CCC(Cn2c(C(F)c3ccccc3F)cc3nc(OC(=O)O)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?
The InChIKey is KSBPRGUNHYKPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O3/c1-15-6-8-16(9-7-15)14-34-22(23(30)19-4-2-3-5-20(19)29)11-21-25(34)24(17-10-18(28)13-31-12-17)33-26(32-21)37-27(35)36/h2-5,10-13,15-16,23H,6-9,14H2,1H3,(H,35,36).
What are the key properties of [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?
[4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate has a molecular weight of 526.97 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 130220820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).