(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one

C25H27F2N5O3 — CID 25196834

IUPAC(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)[C@@H](CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CC1
InChIInChI=1S/C25H27F2N5O3/c1-31-10-12-32(13-11-31)23(34)22(16-33)18-2-6-20(7-3-18)30-25-28-14-19(15-29-25)17-4-8-21(9-5-17)35-24(26)27/h2-9,14-15,22,24,33H,10-13,16H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyLKFSIDJVNJIMNJ-QFIPXVFZSA-N
MW483.52 g/mol
LogP3.34
Rot. Bonds8

About (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one

(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 25196834) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID25196834
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)[C@@H](CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CC1
InChIInChI=1S/C25H27F2N5O3/c1-31-10-12-32(13-11-31)23(34)22(16-33)18-2-6-20(7-3-18)30-25-28-14-19(15-29-25)17-4-8-21(9-5-17)35-24(26)27/h2-9,14-15,22,24,33H,10-13,16H2,1H3,(H,28,29,30)/t22-/m0/s1
InChIKeyLKFSIDJVNJIMNJ-QFIPXVFZSA-N
XLogP3.34
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 25196374
(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 70915125
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclopentyl]butan-2-one
CID 58542222
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542206
(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542310
4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde
CID 174597896
3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide
CID 25195839
N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 25195726
1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one
CID 174613402
2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone
CID 69328589
2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887
N-[5-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-methyl-4,7-diazaspiro[2.5]octane-7-carboxamide
CID 25196949

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one (CID 25196834) is (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)[C@@H](CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is LKFSIDJVNJIMNJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-31-10-12-32(13-11-31)23(34)22(16-33)18-2-6-20(7-3-18)30-25-28-14-19(15-29-25)17-4-8-21(9-5-17)35-24(26)27/h2-9,14-15,22,24,33H,10-13,16H2,1H3,(H,28,29,30)/t22-/m0/s1.
What are the key properties of (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one?
(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 483.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 25196834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).