1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one

C28H40F2N10O3 — CID 175520036

About 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175520036) has the molecular formula C28H40F2N10O3 and a molecular weight of 602.69 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 175520036
• Molecular Formula: C28H40F2N10O3
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.33
• IUPAC Name: 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H](CCC(O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOC[C@@H]4C)n3)CC2)C1
• InChI: InChI=1S/C28H40F2N10O3/c1-3-21(41)39-8-4-5-19(16-39)6-7-22(42)37-9-11-38(12-10-37)27-34-25(20-15-32-26(31)33-23(20)24(29)30)35-28(36-27)40-13-14-43-17-18(40)2/h3,15,18-19,22,24,42H,1,4-14,16-17H2,2H3,(H2,31,32,33)/t18-,19+,22?/m0/s1
• InChIKey: PEVAEPRSPJIZMG-ZKTCVHQMSA-N
• XLogP: 1.72
• TPSA: 149.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one (CID 175520036) is 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](CCC(O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOC[C@@H]4C)n3)CC2)C1.

What is the InChIKey of 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is PEVAEPRSPJIZMG-ZKTCVHQMSA-N. The full InChI is InChI=1S/C28H40F2N10O3/c1-3-21(41)39-8-4-5-19(16-39)6-7-22(42)37-9-11-38(12-10-37)27-34-25(20-15-32-26(31)33-23(20)24(29)30)35-28(36-27)40-13-14-43-17-18(40)2/h3,15,18-19,22,24,42H,1,4-14,16-17H2,2H3,(H2,31,32,33)/t18-,19+,22?/m0/s1.

What are the key properties of 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 602.69 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175520036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).