N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

About N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155310095) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name	N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID	155310095
Molecular Formula	C29H34N6O2
Molecular Weight	498.63 g/mol
Exact Mass	498.27
IUPAC Name	N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILES	C=C(C)C(=O)Nc1ccc(-c2c(C3=CC[C@H](C(=O)N4CCC[C@@H]4C)CC3)c3c(N)ncnc3n2C)cc1
InChI	InChI=1S/C29H34N6O2/c1-17(2)28(36)33-22-13-11-20(12-14-22)25-23(24-26(30)31-16-32-27(24)34(25)4)19-7-9-21(10-8-19)29(37)35-15-5-6-18(35)3/h7,11-14,16,18,21H,1,5-6,8-10,15H2,2-4H3,(H,33,36)(H2,30,31,32)/t18-,21-/m0/s1
InChIKey	SGGLEITUECJHRI-RXVVDRJESA-N
XLogP	4.93
TPSA	106.14 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155310095) is N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(C3=CC[C@H](C(=O)N4CCC[C@@H]4C)CC3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is SGGLEITUECJHRI-RXVVDRJESA-N. The full InChI is InChI=1S/C29H34N6O2/c1-17(2)28(36)33-22-13-11-20(12-14-22)25-23(24-26(30)31-16-32-27(24)34(25)4)19-7-9-21(10-8-19)29(37)35-15-5-6-18(35)3/h7,11-14,16,18,21H,1,5-6,8-10,15H2,2-4H3,(H,33,36)(H2,30,31,32)/t18-,21-/m0/s1.

What are the key properties of N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 498.63 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).