2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid

C27H34N6O5 — CID 57424575

IUPAC2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
SMILESCOC1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(N(CCO)C(=O)O)cc4)nc32)CC1
InChIInChI=1S/C27H34N6O5/c1-37-20-8-6-19(7-9-20)33-26-23(14-28-33)25(31-15-21-10-11-22(16-31)38-21)29-24(30-26)17-2-4-18(5-3-17)32(12-13-34)27(35)36/h2-5,14,19-22,34H,6-13,15-16H2,1H3,(H,35,36)
InChIKeyBCCAHUUQZFXPDY-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.47
Rot. Bonds7

About 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid

2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid (PubChem CID 57424575) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
PubChem CID57424575
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Name2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
SMILESCOC1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(N(CCO)C(=O)O)cc4)nc32)CC1
InChIInChI=1S/C27H34N6O5/c1-37-20-8-6-19(7-9-20)33-26-23(14-28-33)25(31-15-21-10-11-22(16-31)38-21)29-24(30-26)17-2-4-18(5-3-17)32(12-13-34)27(35)36/h2-5,14,19-22,34H,6-13,15-16H2,1H3,(H,35,36)
InChIKeyBCCAHUUQZFXPDY-UHFFFAOYSA-N
XLogP3.47
TPSA126.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid?
The IUPAC name of 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid (CID 57424575) is 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid.
What is the SMILES notation for 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid?
The canonical SMILES for 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid is COC1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(N(CCO)C(=O)O)cc4)nc32)CC1.
What is the InChIKey of 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid?
The InChIKey is BCCAHUUQZFXPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-37-20-8-6-19(7-9-20)33-26-23(14-28-33)25(31-15-21-10-11-22(16-31)38-21)29-24(30-26)17-2-4-18(5-3-17)32(12-13-34)27(35)36/h2-5,14,19-22,34H,6-13,15-16H2,1H3,(H,35,36).
What are the key properties of 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid?
2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid has a molecular weight of 522.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid is sourced from PubChem (CID 57424575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).