N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine

C18H29N5O — CID 142616565

IUPACN-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine
SMILESCN.c1nc(NC2CCCCC2)c2c(C3CCOCC3)c[nH]c2n1
InChIInChI=1S/C17H24N4O.CH5N/c1-2-4-13(5-3-1)21-17-15-14(12-6-8-22-9-7-12)10-18-16(15)19-11-20-17;1-2/h10-13H,1-9H2,(H2,18,19,20,21);2H2,1H3
InChIKeyVUUVISXHUFFSNL-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.17
Rot. Bonds3

About N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine

N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine (PubChem CID 142616565) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine.

Molecular Properties

Compound NameN-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine
PubChem CID142616565
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC NameN-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine
SMILESCN.c1nc(NC2CCCCC2)c2c(C3CCOCC3)c[nH]c2n1
InChIInChI=1S/C17H24N4O.CH5N/c1-2-4-13(5-3-1)21-17-15-14(12-6-8-22-9-7-12)10-18-16(15)19-11-20-17;1-2/h10-13H,1-9H2,(H2,18,19,20,21);2H2,1H3
InChIKeyVUUVISXHUFFSNL-UHFFFAOYSA-N
XLogP3.17
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine?
The IUPAC name of N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine (CID 142616565) is N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine.
What is the SMILES notation for N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine?
The canonical SMILES for N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine is CN.c1nc(NC2CCCCC2)c2c(C3CCOCC3)c[nH]c2n1.
What is the InChIKey of N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine?
The InChIKey is VUUVISXHUFFSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.CH5N/c1-2-4-13(5-3-1)21-17-15-14(12-6-8-22-9-7-12)10-18-16(15)19-11-20-17;1-2/h10-13H,1-9H2,(H2,18,19,20,21);2H2,1H3.
What are the key properties of N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine?
N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine has a molecular weight of 331.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine is sourced from PubChem (CID 142616565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).