4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one

C26H32N6O — CID 95838022

IUPAC4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCc1ccc(Nc2nccc([C@H]3CCCN(C(=O)CCCN(C)c4ccccc4)C3)n2)nc1
InChIInChI=1S/C26H32N6O/c1-20-12-13-24(28-18-20)30-26-27-15-14-23(29-26)21-8-6-17-32(19-21)25(33)11-7-16-31(2)22-9-4-3-5-10-22/h3-5,9-10,12-15,18,21H,6-8,11,16-17,19H2,1-2H3,(H,27,28,29,30)/t21-/m0/s1
InChIKeyQBDJKQFDQMZZCE-NRFANRHFSA-N
MW444.58 g/mol
LogP4.55
Rot. Bonds8

About 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one

4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one (PubChem CID 95838022) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one
PubChem CID95838022
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCc1ccc(Nc2nccc([C@H]3CCCN(C(=O)CCCN(C)c4ccccc4)C3)n2)nc1
InChIInChI=1S/C26H32N6O/c1-20-12-13-24(28-18-20)30-26-27-15-14-23(29-26)21-8-6-17-32(19-21)25(33)11-7-16-31(2)22-9-4-3-5-10-22/h3-5,9-10,12-15,18,21H,6-8,11,16-17,19H2,1-2H3,(H,27,28,29,30)/t21-/m0/s1
InChIKeyQBDJKQFDQMZZCE-NRFANRHFSA-N
XLogP4.55
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-[4-[3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110267424
1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 95837942
N-(5-methyl-2-pyridinyl)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-2-amine
CID 95837498
3-phenyl-1-[(3R)-3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 124947397
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125017259
2-phenoxy-1-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 127252112
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
2-amino-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95842808
3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95838020
2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95842844
3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95813769

Frequently Asked Questions

What is the IUPAC name of 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one (CID 95838022) is 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one is Cc1ccc(Nc2nccc([C@H]3CCCN(C(=O)CCCN(C)c4ccccc4)C3)n2)nc1.
What is the InChIKey of 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The InChIKey is QBDJKQFDQMZZCE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32N6O/c1-20-12-13-24(28-18-20)30-26-27-15-14-23(29-26)21-8-6-17-32(19-21)25(33)11-7-16-31(2)22-9-4-3-5-10-22/h3-5,9-10,12-15,18,21H,6-8,11,16-17,19H2,1-2H3,(H,27,28,29,30)/t21-/m0/s1.
What are the key properties of 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one has a molecular weight of 444.58 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95838022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).