2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one

C37H42F2N10O3 — CID 174529289

IUPAC2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCC(Nc2ncc(C(=O)c3ccc(F)cc3)c(N)n2)CC1)N1CCC(Nc2ncc(C(=O)c3ccc(F)cc3)c(N)n2)CC1
InChIInChI=1S/C37H42F2N10O3/c1-21(48-15-11-27(12-16-48)44-36-42-19-29(34(40)46-36)32(51)23-3-7-25(38)8-4-23)31(50)22(2)49-17-13-28(14-18-49)45-37-43-20-30(35(41)47-37)33(52)24-5-9-26(39)10-6-24/h3-10,19-22,27-28H,11-18H2,1-2H3,(H3,40,42,44,46)(H3,41,43,45,47)
InChIKeyFXHQOXQQGHTRLG-UHFFFAOYSA-N
MW712.81 g/mol
LogP3.97
Rot. Bonds12

About 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one

2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one (PubChem CID 174529289) has the molecular formula C37H42F2N10O3 and a molecular weight of 712.81 g/mol. Its IUPAC name is 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one
PubChem CID174529289
Molecular FormulaC37H42F2N10O3
Molecular Weight712.81 g/mol
Exact Mass712.34
IUPAC Name2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCC(Nc2ncc(C(=O)c3ccc(F)cc3)c(N)n2)CC1)N1CCC(Nc2ncc(C(=O)c3ccc(F)cc3)c(N)n2)CC1
InChIInChI=1S/C37H42F2N10O3/c1-21(48-15-11-27(12-16-48)44-36-42-19-29(34(40)46-36)32(51)23-3-7-25(38)8-4-23)31(50)22(2)49-17-13-28(14-18-49)45-37-43-20-30(35(41)47-37)33(52)24-5-9-26(39)10-6-24/h3-10,19-22,27-28H,11-18H2,1-2H3,(H3,40,42,44,46)(H3,41,43,45,47)
InChIKeyFXHQOXQQGHTRLG-UHFFFAOYSA-N
XLogP3.97
TPSA185.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,6-difluorophenyl)methanone
CID 11975075
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201
N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 56673065
US10308615, Example 44
CID 124112217
US10308615, Example 119
CID 134539250
5-[4-[2-Amino-5-(2-methyl-4-pyridinyl)-3-pyridinyl]-3-fluoroanilino]-3-(4-fluorophenyl)-1-propan-2-yl-1,6-naphthyridin-4-one
CID 177658388
(4-Fluorophenyl)(2-(piperazin-1-yl)pyrimidin-5-yl)methanone
CID 118022709
[4-Amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone
CID 9977879
Ethyl 4-[[4-amino-5-(2,6-difluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10319083
[4-Amino-2-(1-methanesulfonyl-piperidin-4-ylamino)-pyrimidin-5-yl]-(5-fluoro-2-methyl-phenyl)-methanone
CID 10341347
[4-Amino-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone
CID 10431521

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one (CID 174529289) is 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one is CC(C(=O)C(C)N1CCC(Nc2ncc(C(=O)c3ccc(F)cc3)c(N)n2)CC1)N1CCC(Nc2ncc(C(=O)c3ccc(F)cc3)c(N)n2)CC1.
What is the InChIKey of 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one?
The InChIKey is FXHQOXQQGHTRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N10O3/c1-21(48-15-11-27(12-16-48)44-36-42-19-29(34(40)46-36)32(51)23-3-7-25(38)8-4-23)31(50)22(2)49-17-13-28(14-18-49)45-37-43-20-30(35(41)47-37)33(52)24-5-9-26(39)10-6-24/h3-10,19-22,27-28H,11-18H2,1-2H3,(H3,40,42,44,46)(H3,41,43,45,47).
What are the key properties of 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one?
2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one has a molecular weight of 712.81 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one is sourced from PubChem (CID 174529289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).