1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

C24H35FN6O — CID 138665701

IUPAC1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCC(c2nccc(NCCF)n2)CC1)=C(C)C
InChIInChI=1S/C24H35FN6O/c1-16(2)20(17(3)21(26-5)30-24(4)9-10-24)23(32)31-14-7-18(8-15-31)22-28-12-6-19(29-22)27-13-11-25/h6,12,18,30H,5,7-11,13-15H2,1-4H3,(H,27,28,29)/b21-17-
InChIKeyAKKIEOULCKXEAS-FXBPSFAMSA-N
MW442.58 g/mol
LogP3.97
Rot. Bonds9

About 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138665701) has the molecular formula C24H35FN6O and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
PubChem CID138665701
Molecular FormulaC24H35FN6O
Molecular Weight442.58 g/mol
Exact Mass442.29
IUPAC Name1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCC(c2nccc(NCCF)n2)CC1)=C(C)C
InChIInChI=1S/C24H35FN6O/c1-16(2)20(17(3)21(26-5)30-24(4)9-10-24)23(32)31-14-7-18(8-15-31)22-28-12-6-19(29-22)27-13-11-25/h6,12,18,30H,5,7-11,13-15H2,1-4H3,(H,27,28,29)/b21-17-
InChIKeyAKKIEOULCKXEAS-FXBPSFAMSA-N
XLogP3.97
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}-N-(3-methylbutyl)acetamide
CID 53189388
1-methyl-2-oxo-N-(1-pyrimidin-2-ylpiperidin-4-yl)pyridine-4-carboxamide
CID 45824515
2-{1-[2-(Ethylamino)pyrimidin-4-YL]piperidin-4-YL}-N-isobutylacetamide
CID 53189293
4-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172591775
N,N-diethyl-2-{1-[2-(ethylamino)pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 53189299
N-butyl-2-{1-[2-(ethylamino)-4-pyrimidinyl]-4-piperidyl}acetamide
CID 53189300
N-[3-(dimethylamino)propyl]-2-{1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 53189342
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}-N-(2-methylpropyl)acetamide
CID 53189350
2-methyl-N-[(1S)-1-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]propyl]propanamide
CID 95191536
4-{1-[2-amino-6-(cyclopropylamino)-4-pyrimidinyl]-4-piperidinyl}-2(1H)-pyridinone formate
CID 138384265
4-Cyclopropyl-7-fluoro-5-methyl-6-pyrimidin-2-ylpyrido[1,2-c]pyrimidine-1,3-dione
CID 22560343
N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]propanamide
CID 57068587

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The IUPAC name of 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138665701) is 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCC(c2nccc(NCCF)n2)CC1)=C(C)C.
What is the InChIKey of 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The InChIKey is AKKIEOULCKXEAS-FXBPSFAMSA-N. The full InChI is InChI=1S/C24H35FN6O/c1-16(2)20(17(3)21(26-5)30-24(4)9-10-24)23(32)31-14-7-18(8-15-31)22-28-12-6-19(29-22)27-13-11-25/h6,12,18,30H,5,7-11,13-15H2,1-4H3,(H,27,28,29)/b21-17-.
What are the key properties of 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one has a molecular weight of 442.58 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-fluoroethylamino)pyrimidin-2-yl]piperidin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 138665701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).