N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C26H32ClN9O2S — CID 137399881

About N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 137399881) has the molecular formula C26H32ClN9O2S and a molecular weight of 570.12 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 137399881
• Molecular Formula: C26H32ClN9O2S
• Molecular Weight: 570.12 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(NCC)c4cc(Cl)sc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H32ClN9O2S/c1-7-23(37)30-17-14-18(20(38-6)15-19(17)35(5)12-11-34(3)4)31-26-29-10-9-22(32-26)36-25-16(13-21(27)39-25)24(33-36)28-8-2/h7,9-10,13-15H,1,8,11-12H2,2-6H3,(H,28,33)(H,30,37)(H,29,31,32)
• InChIKey: UDPQJAQVFQNKLQ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.12
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 137399881) is N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(NCC)c4cc(Cl)sc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is UDPQJAQVFQNKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN9O2S/c1-7-23(37)30-17-14-18(20(38-6)15-19(17)35(5)12-11-34(3)4)31-26-29-10-9-22(32-26)36-25-16(13-21(27)39-25)24(33-36)28-8-2/h7,9-10,13-15H,1,8,11-12H2,2-6H3,(H,28,33)(H,30,37)(H,29,31,32).

What are the key properties of N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 570.12 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-chloro-3-(ethylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 137399881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).