N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C27H37N7O2 — CID 145003010

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 145003010) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 145003010
• Molecular Formula: C27H37N7O2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(/C(=C/C)CCC)c3cc[nH]c3n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H37N7O2/c1-8-11-18(9-2)25-19-12-13-28-26(19)32-27(31-25)30-21-16-20(29-24(35)10-3)22(17-23(21)36-7)34(6)15-14-33(4)5/h9-10,12-13,16-17H,3,8,11,14-15H2,1-2,4-7H3,(H,29,35)(H2,28,30,31,32)/b18-9+
• InChIKey: NGTIVHRWXWEOCX-GIJQJNRQSA-N
• XLogP: 5.04
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 145003010) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(/C(=C/C)CCC)c3cc[nH]c3n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is NGTIVHRWXWEOCX-GIJQJNRQSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-8-11-18(9-2)25-19-12-13-28-26(19)32-27(31-25)30-21-16-20(29-24(35)10-3)22(17-23(21)36-7)34(6)15-14-33(4)5/h9-10,12-13,16-17H,3,8,11,14-15H2,1-2,4-7H3,(H,29,35)(H2,28,30,31,32)/b18-9+.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 491.64 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(E)-hex-2-en-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 145003010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).