3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C22H27N5O — CID 155512886

IUPAC3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC=CCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C22H27N5O/c1-3-4-12-27-21(28)20-19(10-11-23-20)25-22(27)24-18-13-17(14-26(2)15-18)16-8-6-5-7-9-16/h3-11,17-18,23H,12-15H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyDZEMHKGWRFWUEY-ZWKOTPCHSA-N
MW377.49 g/mol
LogP3.20
Rot. Bonds5

About 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155512886) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155512886
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC=CCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C22H27N5O/c1-3-4-12-27-21(28)20-19(10-11-23-20)25-22(27)24-18-13-17(14-26(2)15-18)16-8-6-5-7-9-16/h3-11,17-18,23H,12-15H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyDZEMHKGWRFWUEY-ZWKOTPCHSA-N
XLogP3.20
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Dipyridodiazepinone deriv. 43
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2-ethyl-9-methyl-13-(2-phenylethyl)-5-(1H-pyrrol-2-yl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
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2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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2-{2-[(cyclohexylmethyl)amino]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11347930
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
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CID 10247811
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(3,2-c)pyridin-3-yl)-
CID 466847

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155512886) is 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is CC=CCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O.
What is the InChIKey of 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is DZEMHKGWRFWUEY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H27N5O/c1-3-4-12-27-21(28)20-19(10-11-23-20)25-22(27)24-18-13-17(14-26(2)15-18)16-8-6-5-7-9-16/h3-11,17-18,23H,12-15H2,1-2H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 377.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155512886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).