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1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one

C29H32N6O2 — CID 168817791

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one
SMILESC=C1CCN(c2ccc(-c3c(C4=CC[C@@H](C(=O)N5CCCC5)CC4)c4c(N)ncnc4n3C)cc2)C1=O
InChIInChI=1S/C29H32N6O2/c1-18-13-16-35(28(18)36)22-11-9-20(10-12-22)25-23(24-26(30)31-17-32-27(24)33(25)2)19-5-7-21(8-6-19)29(37)34-14-3-4-15-34/h5,9-12,17,21H,1,3-4,6-8,13-16H2,2H3,(H2,30,31,32)/t21-/m1/s1
InChIKeyPYXHUGYSROAGQG-OAQYLSRUSA-N
MW496.62 g/mol
LogP4.32
Rot. Bonds4

About 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one

1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one (PubChem CID 168817791) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one
PubChem CID168817791
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one
SMILESC=C1CCN(c2ccc(-c3c(C4=CC[C@@H](C(=O)N5CCCC5)CC4)c4c(N)ncnc4n3C)cc2)C1=O
InChIInChI=1S/C29H32N6O2/c1-18-13-16-35(28(18)36)22-11-9-20(10-12-22)25-23(24-26(30)31-17-32-27(24)33(25)2)19-5-7-21(8-6-19)29(37)34-14-3-4-15-34/h5,9-12,17,21H,1,3-4,6-8,13-16H2,2H3,(H2,30,31,32)/t21-/m1/s1
InChIKeyPYXHUGYSROAGQG-OAQYLSRUSA-N
XLogP4.32
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one?
The IUPAC name of 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one (CID 168817791) is 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one is C=C1CCN(c2ccc(-c3c(C4=CC[C@@H](C(=O)N5CCCC5)CC4)c4c(N)ncnc4n3C)cc2)C1=O.
What is the InChIKey of 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one?
The InChIKey is PYXHUGYSROAGQG-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-18-13-16-35(28(18)36)22-11-9-20(10-12-22)25-23(24-26(30)31-17-32-27(24)33(25)2)19-5-7-21(8-6-19)29(37)34-14-3-4-15-34/h5,9-12,17,21H,1,3-4,6-8,13-16H2,2H3,(H2,30,31,32)/t21-/m1/s1.
What are the key properties of 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one?
1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one has a molecular weight of 496.62 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylidenepyrrolidin-2-one is sourced from PubChem (CID 168817791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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