3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C22H28N6O — CID 45273443

IUPAC3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1c(N2CCCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIInChI=1S/C22H28N6O/c1-25-21(29)20-19(24-22(25)28-9-5-6-10-28)17(15-23-20)16-26-11-13-27(14-12-26)18-7-3-2-4-8-18/h2-4,7-8,15,23H,5-6,9-14,16H2,1H3
InChIKeyKTYLNGVSKMMZGB-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.18
Rot. Bonds4

About 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 45273443) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID45273443
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1c(N2CCCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIInChI=1S/C22H28N6O/c1-25-21(29)20-19(24-22(25)28-9-5-6-10-28)17(15-23-20)16-26-11-13-27(14-12-26)18-7-3-2-4-8-18/h2-4,7-8,15,23H,5-6,9-14,16H2,1H3
InChIKeyKTYLNGVSKMMZGB-UHFFFAOYSA-N
XLogP2.18
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Peldesine
CID 135413525
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
CID 138105960
2-[[2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-4-fluorobenzonitrile
CID 145952476
1-{2-[(Propan-2-ylamino)methyl]benzyl}-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
CID 121362454
2-Amino-7-(3-trifluoromethyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135400988
2-Amino-7-(3-methyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412717
2-Amino-7-(3-fluoro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412719
2-amino-7-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135433598
7-Benzyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135449028
2-Amino-7-cyclohexylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135496257
2-Amino-7-(4-iodo-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135500041

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 45273443) is 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O.
What is the InChIKey of 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is KTYLNGVSKMMZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-25-21(29)20-19(24-22(25)28-9-5-6-10-28)17(15-23-20)16-26-11-13-27(14-12-26)18-7-3-2-4-8-18/h2-4,7-8,15,23H,5-6,9-14,16H2,1H3.
What are the key properties of 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 392.51 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 45273443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).