N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C28H30N6O3S — CID 155723111

About N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155723111) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155723111
• Molecular Formula: C28H30N6O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)NC4CCCC4O)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C28H30N6O3S/c1-16(2)28(36)32-19-11-7-18(8-12-19)25-23(24-26(29)30-15-31-27(24)34(25)3)17-9-13-20(14-10-17)38(37)33-21-5-4-6-22(21)35/h7-15,21-22,33,35H,1,4-6H2,2-3H3,(H,32,36)(H2,29,30,31)
• InChIKey: RRMLMPPFJKQRFW-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 135.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155723111) is N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)NC4CCCC4O)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is RRMLMPPFJKQRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-16(2)28(36)32-19-11-7-18(8-12-19)25-23(24-26(29)30-15-31-27(24)34(25)3)17-9-13-20(14-10-17)38(37)33-21-5-4-6-22(21)35/h7-15,21-22,33,35H,1,4-6H2,2-3H3,(H,32,36)(H2,29,30,31).

What are the key properties of N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 530.65 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-(2-hydroxycyclopentyl)sulfinamoylphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155723111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).