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

C30H34N10O — CID 141494026

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

N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 141494026) has the molecular formula C30H34N10O and a molecular weight of 550.67 g/mol. Its IUPAC name is N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 141494026
• Molecular Formula: C30H34N10O
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.29
• IUPAC Name: N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
• InChI: InChI=1S/C30H34N10O/c1-3-28(41)33-22-11-12-40(20-22)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,33,41)(H,31,32,36)(H,34,35,37)/t22-/m0/s1
• InChIKey: YCEOZSZHHSXWOQ-QFIPXVFZSA-N
• XLogP: 3.54
• 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	3.54
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-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (CID 141494026) is N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1.

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

The InChIKey is YCEOZSZHHSXWOQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34N10O/c1-3-28(41)33-22-11-12-40(20-22)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,33,41)(H,31,32,36)(H,34,35,37)/t22-/m0/s1.

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

N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 550.67 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 141494026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).