N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide

C27H29ClN6O2 — CID 146246779

About N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide (PubChem CID 146246779) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide
• PubChem CID: 146246779
• Molecular Formula: C27H29ClN6O2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.20
• IUPAC Name: N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(C)C)n2)c(OC)cc1C#CCNC
• InChI: InChI=1S/C27H29ClN6O2/c1-6-25(35)31-22-15-23(24(36-5)14-18(22)10-9-13-29-4)33-27-30-16-20(28)26(34-27)32-21-12-8-7-11-19(21)17(2)3/h6-8,11-12,14-17,29H,1,13H2,2-5H3,(H,31,35)(H2,30,32,33,34)
• InChIKey: NKXMDEGOYLHGIL-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 100.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide (CID 146246779) is N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(C)C)n2)c(OC)cc1C#CCNC.

What is the InChIKey of N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide?

The InChIKey is NKXMDEGOYLHGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-6-25(35)31-22-15-23(24(36-5)14-18(22)10-9-13-29-4)33-27-30-16-20(28)26(34-27)32-21-12-8-7-11-19(21)17(2)3/h6-8,11-12,14-17,29H,1,13H2,2-5H3,(H,31,35)(H2,30,32,33,34).

What are the key properties of N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide has a molecular weight of 505.02 g/mol, XLogP of 5.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146246779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).