N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide

C30H33ClN10O3 — CID 118719579

About N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 118719579) has the molecular formula C30H33ClN10O3 and a molecular weight of 617.11 g/mol. Its IUPAC name is N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 118719579
• Molecular Formula: C30H33ClN10O3
• Molecular Weight: 617.11 g/mol
• Exact Mass: 616.24
• IUPAC Name: N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)N2CCNCC2)CC1
• InChI: InChI=1S/C30H33ClN10O3/c1-3-27(42)35-22-16-23(36-29-33-19-21(31)28(37-29)20-18-34-41-9-5-4-6-24(20)41)26(44-2)17-25(22)38-12-14-40(15-13-38)30(43)39-10-7-32-8-11-39/h3-6,9,16-19,32H,1,7-8,10-15H2,2H3,(H,35,42)(H,33,36,37)
• InChIKey: ASGIZNPFTVRSID-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 132.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.11
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 118719579) is N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)N2CCNCC2)CC1.

What is the InChIKey of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is ASGIZNPFTVRSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN10O3/c1-3-27(42)35-22-16-23(36-29-33-19-21(31)28(37-29)20-18-34-41-9-5-4-6-24(20)41)26(44-2)17-25(22)38-12-14-40(15-13-38)30(43)39-10-7-32-8-11-39/h3-6,9,16-19,32H,1,7-8,10-15H2,2H3,(H,35,42)(H,33,36,37).

What are the key properties of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 617.11 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-[4-(piperazine-1-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118719579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).