N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C18H21N5O — CID 56670142

IUPACN-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCOC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIInChI=1S/C18H21N5O/c1-24-13-6-4-12(5-7-13)22-18-20-10-8-16(23-18)15-11-21-17-14(15)3-2-9-19-17/h2-3,8-13H,4-7H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyXTFPIGURAFFLOZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.39
Rot. Bonds4

About N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 56670142) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID56670142
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCOC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIInChI=1S/C18H21N5O/c1-24-13-6-4-12(5-7-13)22-18-20-10-8-16(23-18)15-11-21-17-14(15)3-2-9-19-17/h2-3,8-13H,4-7H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyXTFPIGURAFFLOZ-UHFFFAOYSA-N
XLogP3.39
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 56670142) is N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is COC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1.
What is the InChIKey of N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is XTFPIGURAFFLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-24-13-6-4-12(5-7-13)22-18-20-10-8-16(23-18)15-11-21-17-14(15)3-2-9-19-17/h2-3,8-13H,4-7H2,1H3,(H,19,21)(H,20,22,23).
What are the key properties of N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 323.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 56670142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).