4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C19H29N5O2 — CID 58497556

IUPAC4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(NCC2CCCCC2)nc2c1CC(=O)N2CC1CCOCC1
InChIInChI=1S/C19H29N5O2/c20-17-15-10-16(25)24(12-14-6-8-26-9-7-14)18(15)23-19(22-17)21-11-13-4-2-1-3-5-13/h13-14H,1-12H2,(H3,20,21,22,23)
InChIKeyDKISMRLCGGBPBO-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.37
Rot. Bonds5

About 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58497556) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58497556
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(NCC2CCCCC2)nc2c1CC(=O)N2CC1CCOCC1
InChIInChI=1S/C19H29N5O2/c20-17-15-10-16(25)24(12-14-6-8-26-9-7-14)18(15)23-19(22-17)21-11-13-4-2-1-3-5-13/h13-14H,1-12H2,(H3,20,21,22,23)
InChIKeyDKISMRLCGGBPBO-UHFFFAOYSA-N
XLogP2.37
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497468
4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497574
4-amino-2-(2-cyclopropylethoxy)-7-[2-(oxan-4-yl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497496
4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497544
2-N,4-N-bis(cyclohexylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 23290172
4,6-dichloro-N-(oxan-4-ylmethyl)-1,3,5-triazin-2-amine
CID 63705913
2-N-(cyclobutylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117101131
4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306156
2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80846232
6-bromo-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 116795913
2-N-(oxan-4-ylmethyl)pyrimidine-2,5-diamine
CID 63726292
4-amino-2-(2-cyclopropylethoxy)-7-[3-(oxan-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497567

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58497556) is 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(NCC2CCCCC2)nc2c1CC(=O)N2CC1CCOCC1.
What is the InChIKey of 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is DKISMRLCGGBPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c20-17-15-10-16(25)24(12-14-6-8-26-9-7-14)18(15)23-19(22-17)21-11-13-4-2-1-3-5-13/h13-14H,1-12H2,(H3,20,21,22,23).
What are the key properties of 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 359.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(cyclohexylmethylamino)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58497556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).