4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H27N5O — CID 123940426

IUPAC4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(N)c2c(n1)N(Cc1cccc(-c3ccccc3CN3CCCC3)c1)C(=O)C2
InChIInChI=1S/C25H27N5O/c1-17-27-24(26)22-14-23(31)30(25(22)28-17)15-18-7-6-9-19(13-18)21-10-3-2-8-20(21)16-29-11-4-5-12-29/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H2,26,27,28)
InChIKeyXRIMEYARTQDVRK-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.72
Rot. Bonds5

About 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 123940426) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID123940426
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(N)c2c(n1)N(Cc1cccc(-c3ccccc3CN3CCCC3)c1)C(=O)C2
InChIInChI=1S/C25H27N5O/c1-17-27-24(26)22-14-23(31)30(25(22)28-17)15-18-7-6-9-19(13-18)21-10-3-2-8-20(21)16-29-11-4-5-12-29/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H2,26,27,28)
InChIKeyXRIMEYARTQDVRK-UHFFFAOYSA-N
XLogP3.72
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane
CID 159239678
4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 148880247
9-[(3-iodophenyl)methyl]-8-methoxy-2-methylpurin-6-amine;8-methoxy-2-methyl-9-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine;1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 160788448
4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159255276
methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate
CID 58551931
4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163985248
methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate
CID 58551966
2-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 170503321
4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497
methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate
CID 58551980
4-amino-7-[[2-chloro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160522599
4-amino-7-[[3-(1-methoxyethenyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159951330

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 123940426) is 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(N)c2c(n1)N(Cc1cccc(-c3ccccc3CN3CCCC3)c1)C(=O)C2.
What is the InChIKey of 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XRIMEYARTQDVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17-27-24(26)22-14-23(31)30(25(22)28-17)15-18-7-6-9-19(13-18)21-10-3-2-8-20(21)16-29-11-4-5-12-29/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H2,26,27,28).
What are the key properties of 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 413.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 123940426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).