[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone

C29H28F2N6O — CID 59274863

IUPAC[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
SMILESN[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C29H28F2N6O/c30-22-5-1-19(2-6-22)27(32)20-14-17-37(18-15-20)28(38)21-3-9-25(10-4-21)35-29-33-16-13-26(36-29)34-24-11-7-23(31)8-12-24/h1-13,16,20,27H,14-15,17-18,32H2,(H2,33,34,35,36)/t27-/m0/s1
InChIKeyPLPODRGYYLXESF-MHZLTWQESA-N
MW514.58 g/mol
LogP5.79
Rot. Bonds7

About [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone

[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 59274863) has the molecular formula C29H28F2N6O and a molecular weight of 514.58 g/mol. Its IUPAC name is [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID59274863
Molecular FormulaC29H28F2N6O
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
SMILESN[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C29H28F2N6O/c30-22-5-1-19(2-6-22)27(32)20-14-17-37(18-15-20)28(38)21-3-9-25(10-4-21)35-29-33-16-13-26(36-29)34-24-11-7-23(31)8-12-24/h1-13,16,20,27H,14-15,17-18,32H2,(H2,33,34,35,36)/t27-/m0/s1
InChIKeyPLPODRGYYLXESF-MHZLTWQESA-N
XLogP5.79
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate
CID 68585861
2-N-[4-[4-[amino(phenyl)methyl]piperidin-1-yl]sulfanylphenyl]-4-N-(4-phosphanylphenyl)pyrimidine-2,4-diamine
CID 143799129
[4-[(4-methylpyrimidin-2-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 142946306
N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
CID 59242865
(2-chloro-4-pyridinyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 56803648
[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 145468385
[4-(aminomethyl)phenyl]-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 125154336
[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]-phenylmethanone
CID 19771949
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(4-methoxypyrimidin-2-yl)amino]phenyl]methanone
CID 154847439
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
(4-cyclopentylsulfonylphenyl)-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 99805654

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone (CID 59274863) is [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone is N[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is PLPODRGYYLXESF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28F2N6O/c30-22-5-1-19(2-6-22)27(32)20-14-17-37(18-15-20)28(38)21-3-9-25(10-4-21)35-29-33-16-13-26(36-29)34-24-11-7-23(31)8-12-24/h1-13,16,20,27H,14-15,17-18,32H2,(H2,33,34,35,36)/t27-/m0/s1.
What are the key properties of [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?
[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 514.58 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 59274863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).