6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one

C27H36F3N7O2 — CID 167022504

IUPAC6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one
SMILESC#C[C@@H](Nc1nc(=O)n(C)c(N)c1/C=C(\N)N1CCN(C(C)C)CC1)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C27H36F3N7O2/c1-7-20(17-9-8-10-19(22(17)28)27(29,30)26(4,5)39)33-24-18(23(32)35(6)25(38)34-24)15-21(31)37-13-11-36(12-14-37)16(2)3/h1,8-10,15-16,20,39H,11-14,31-32H2,2-6H3,(H,33,34,38)/b21-15+/t20-/m1/s1
InChIKeySGHQOSFIAYRVTR-LNKKFFRNSA-N
MW547.63 g/mol
LogP2.43
Rot. Bonds8

About 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one

6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one (PubChem CID 167022504) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one
PubChem CID167022504
Molecular FormulaC27H36F3N7O2
Molecular Weight547.63 g/mol
Exact Mass547.29
IUPAC Name6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one
SMILESC#C[C@@H](Nc1nc(=O)n(C)c(N)c1/C=C(\N)N1CCN(C(C)C)CC1)c1cccc(C(F)(F)C(C)(C)O)c1F
InChIInChI=1S/C27H36F3N7O2/c1-7-20(17-9-8-10-19(22(17)28)27(29,30)26(4,5)39)33-24-18(23(32)35(6)25(38)34-24)15-21(31)37-13-11-36(12-14-37)16(2)3/h1,8-10,15-16,20,39H,11-14,31-32H2,2-6H3,(H,33,34,38)/b21-15+/t20-/m1/s1
InChIKeySGHQOSFIAYRVTR-LNKKFFRNSA-N
XLogP2.43
TPSA125.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one?
The IUPAC name of 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one (CID 167022504) is 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one.
What is the SMILES notation for 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one?
The canonical SMILES for 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one is C#C[C@@H](Nc1nc(=O)n(C)c(N)c1/C=C(\N)N1CCN(C(C)C)CC1)c1cccc(C(F)(F)C(C)(C)O)c1F.
What is the InChIKey of 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one?
The InChIKey is SGHQOSFIAYRVTR-LNKKFFRNSA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-7-20(17-9-8-10-19(22(17)28)27(29,30)26(4,5)39)33-24-18(23(32)35(6)25(38)34-24)15-21(31)37-13-11-36(12-14-37)16(2)3/h1,8-10,15-16,20,39H,11-14,31-32H2,2-6H3,(H,33,34,38)/b21-15+/t20-/m1/s1.
What are the key properties of 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one?
6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one has a molecular weight of 547.63 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-methylpyrimidin-2-one is sourced from PubChem (CID 167022504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).