(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C26H34F2N6O2 — CID 90422750

IUPAC(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2C2CC2)n1)c1ccc(CN2CCC(N(C)C)C(F)(F)C2)cc1
InChIInChI=1S/C26H34F2N6O2/c1-17(30-24-29-12-10-23(31-24)34-21(20-8-9-20)15-36-25(34)35)19-6-4-18(5-7-19)14-33-13-11-22(32(2)3)26(27,28)16-33/h4-7,10,12,17,20-22H,8-9,11,13-16H2,1-3H3,(H,29,30,31)/t17-,21+,22?/m0/s1
InChIKeyVSMWDQRXWSKTBY-NUEVNEFVSA-N
MW500.59 g/mol
LogP4.16
Rot. Bonds8

About (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90422750) has the molecular formula C26H34F2N6O2 and a molecular weight of 500.59 g/mol. Its IUPAC name is (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90422750
Molecular FormulaC26H34F2N6O2
Molecular Weight500.59 g/mol
Exact Mass500.27
IUPAC Name(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2C2CC2)n1)c1ccc(CN2CCC(N(C)C)C(F)(F)C2)cc1
InChIInChI=1S/C26H34F2N6O2/c1-17(30-24-29-12-10-23(31-24)34-21(20-8-9-20)15-36-25(34)35)19-6-4-18(5-7-19)14-33-13-11-22(32(2)3)26(27,28)16-33/h4-7,10,12,17,20-22H,8-9,11,13-16H2,1-3H3,(H,29,30,31)/t17-,21+,22?/m0/s1
InChIKeyVSMWDQRXWSKTBY-NUEVNEFVSA-N
XLogP4.16
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90422750) is (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2C2CC2)n1)c1ccc(CN2CCC(N(C)C)C(F)(F)C2)cc1.
What is the InChIKey of (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is VSMWDQRXWSKTBY-NUEVNEFVSA-N. The full InChI is InChI=1S/C26H34F2N6O2/c1-17(30-24-29-12-10-23(31-24)34-21(20-8-9-20)15-36-25(34)35)19-6-4-18(5-7-19)14-33-13-11-22(32(2)3)26(27,28)16-33/h4-7,10,12,17,20-22H,8-9,11,13-16H2,1-3H3,(H,29,30,31)/t17-,21+,22?/m0/s1.
What are the key properties of (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 500.59 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclopropyl-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)-3,3-difluoropiperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90422750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).