N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide

C36H48F2N8O3 — CID 155136724

About N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 155136724) has the molecular formula C36H48F2N8O3 and a molecular weight of 678.83 g/mol. Its IUPAC name is N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 155136724
• Molecular Formula: C36H48F2N8O3
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.38
• IUPAC Name: N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N[C@H](CCO)c3cc(F)cc(F)c3)ncn2)c(OC)cc1N1CCC(NC2CCN(C(C)C)CC2)CC1
• InChI: InChI=1S/C36H48F2N8O3/c1-5-36(48)44-30-19-31(43-35-21-34(39-22-40-35)42-29(10-15-47)24-16-25(37)18-26(38)17-24)33(49-4)20-32(30)46-13-8-28(9-14-46)41-27-6-11-45(12-7-27)23(2)3/h5,16-23,27-29,41,47H,1,6-15H2,2-4H3,(H,44,48)(H2,39,40,42,43)/t29-/m1/s1
• InChIKey: NULWKRMVGWDZKJ-GDLZYMKVSA-N
• XLogP: 5.60
• TPSA: 126.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
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-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide (CID 155136724) is N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N[C@H](CCO)c3cc(F)cc(F)c3)ncn2)c(OC)cc1N1CCC(NC2CCN(C(C)C)CC2)CC1.

What is the InChIKey of N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is NULWKRMVGWDZKJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H48F2N8O3/c1-5-36(48)44-30-19-31(43-35-21-34(39-22-40-35)42-29(10-15-47)24-16-25(37)18-26(38)17-24)33(49-4)20-32(30)46-13-8-28(9-14-46)41-27-6-11-45(12-7-27)23(2)3/h5,16-23,27-29,41,47H,1,6-15H2,2-4H3,(H,44,48)(H2,39,40,42,43)/t29-/m1/s1.

What are the key properties of N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 678.83 g/mol, XLogP of 5.60, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155136724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).