N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C23H31N7O3 — CID 118351841

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118351841) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118351841
• Molecular Formula: C23H31N7O3
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3CC4OC[C@H]43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C23H31N7O3/c1-6-22(31)25-15-11-16(19(32-5)12-17(15)29(4)10-9-28(2)3)26-23-24-8-7-21(27-23)30-13-20-18(30)14-33-20/h6-8,11-12,18,20H,1,9-10,13-14H2,2-5H3,(H,25,31)(H,24,26,27)/t18-,20?/m1/s1
• InChIKey: RNZUYAISPMTHCJ-QSVWIEALSA-N
• XLogP: 1.94
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118351841) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3CC4OC[C@H]43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is RNZUYAISPMTHCJ-QSVWIEALSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-6-22(31)25-15-11-16(19(32-5)12-17(15)29(4)10-9-28(2)3)26-23-24-8-7-21(27-23)30-13-20-18(30)14-33-20/h6-8,11-12,18,20H,1,9-10,13-14H2,2-5H3,(H,25,31)(H,24,26,27)/t18-,20?/m1/s1.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 453.55 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118351841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).