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

C21H25N5O — CID 155522983

IUPAC2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C21H25N5O/c1-3-11-26-20(27)19-18(9-10-22-19)24-21(26)23-17-12-16(13-25(2)14-17)15-7-5-4-6-8-15/h3-10,16-17,22H,1,11-14H2,2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyJQFLMZRJDUGCLV-DLBZAZTESA-N
MW363.47 g/mol
LogP2.81
Rot. Bonds5

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

2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155522983) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155522983
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C21H25N5O/c1-3-11-26-20(27)19-18(9-10-22-19)24-21(26)23-17-12-16(13-25(2)14-17)15-7-5-4-6-8-15/h3-10,16-17,22H,1,11-14H2,2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyJQFLMZRJDUGCLV-DLBZAZTESA-N
XLogP2.81
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155522983) is 2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is C=CCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O.
What is the InChIKey of 2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JQFLMZRJDUGCLV-DLBZAZTESA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-11-26-20(27)19-18(9-10-22-19)24-21(26)23-17-12-16(13-25(2)14-17)15-7-5-4-6-8-15/h3-10,16-17,22H,1,11-14H2,2H3,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of 2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 363.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155522983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).