N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H32N10O2S — CID 137437171

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 137437171) has the molecular formula C29H32N10O2S and a molecular weight of 584.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 137437171
• Molecular Formula: C29H32N10O2S
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(Nc4nccs4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H32N10O2S/c1-6-26(40)32-20-17-21(24(41-5)18-23(20)38(4)15-14-37(2)3)33-28-30-12-11-25(34-28)39-22-10-8-7-9-19(22)27(36-39)35-29-31-13-16-42-29/h6-13,16-18H,1,14-15H2,2-5H3,(H,32,40)(H,30,33,34)(H,31,35,36)
• InChIKey: LTCYOGNBVIBMLG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 137437171) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-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-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(Nc4nccs4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LTCYOGNBVIBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O2S/c1-6-26(40)32-20-17-21(24(41-5)18-23(20)38(4)15-14-37(2)3)33-28-30-12-11-25(34-28)39-22-10-8-7-9-19(22)27(36-39)35-29-31-13-16-42-29/h6-13,16-18H,1,14-15H2,2-5H3,(H,32,40)(H,30,33,34)(H,31,35,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 584.71 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(1,3-thiazol-2-ylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137437171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).