1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C30H34N10O — CID 141494019

About 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 141494019) has the molecular formula C30H34N10O and a molecular weight of 550.67 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 141494019
• Molecular Formula: C30H34N10O
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.29
• IUPAC Name: 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
• InChI: InChI=1S/C30H34N10O/c1-3-28(41)40-12-11-22(20-40)33-29-24-17-27(32-19-25(24)35-30(37-29)34-21-7-5-4-6-8-21)36-26-10-9-23(18-31-26)39-15-13-38(2)14-16-39/h3-10,17-19,22H,1,11-16,20H2,2H3,(H,31,32,36)(H2,33,34,35,37)/t22-/m0/s1
• InChIKey: WBTJOPXRJMWQAC-QFIPXVFZSA-N
• XLogP: 3.86
• TPSA: 114.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	3.86
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 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 141494019) is 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1.

What is the InChIKey of 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WBTJOPXRJMWQAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34N10O/c1-3-28(41)40-12-11-22(20-40)33-29-24-17-27(32-19-25(24)35-30(37-29)34-21-7-5-4-6-8-21)36-26-10-9-23(18-31-26)39-15-13-38(2)14-16-39/h3-10,17-19,22H,1,11-16,20H2,2H3,(H,31,32,36)(H2,33,34,35,37)/t22-/m0/s1.

What are the key properties of 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 550.67 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 141494019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).