1-[4-(5-fluoropyrimidin-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

C22H30FN5O — CID 138666120

IUPAC1-[4-(5-fluoropyrimidin-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(c2ncc(F)cn2)CC1)=C(C)C
InChIInChI=1S/C22H30FN5O/c1-14(2)18(15(3)19(24-5)27-22(4)8-9-22)21(29)28-10-6-16(7-11-28)20-25-12-17(23)13-26-20/h12-13,16,27H,5-11H2,1-4H3/b19-15-
InChIKeyKEJPPOZIYIZAMJ-CYVLTUHYSA-N
MW399.51 g/mol
LogP3.73
Rot. Bonds6

About 1-[4-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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 138666120) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[4-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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 CID138666120
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-[4-(5-fluoropyrimidin-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(c2ncc(F)cn2)CC1)=C(C)C
InChIInChI=1S/C22H30FN5O/c1-14(2)18(15(3)19(24-5)27-22(4)8-9-22)21(29)28-10-6-16(7-11-28)20-25-12-17(23)13-26-20/h12-13,16,27H,5-11H2,1-4H3/b19-15-
InChIKeyKEJPPOZIYIZAMJ-CYVLTUHYSA-N
XLogP3.73
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

US12421210, Example 211
CID 162501580
4-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172591775
5-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172592633
6-[5-(Aminomethyl)pyrimidin-2-yl]-4-cyclopropyl-7-fluoro-5-methylpyrido[1,2-c]pyrimidine-1,3-dione
CID 22560177
4-Cyclopropyl-7-fluoro-5-methyl-6-pyrimidin-2-ylpyrido[1,2-c]pyrimidine-1,3-dione
CID 22560343
[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclopropyl)methanone
CID 68101745
N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide
CID 70946496
(3R)-3-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-2-methylbutan-1-one
CID 71194799
1-[(3R)-3-[[[2-(5-chloro-7a-methyl-7-methylidene-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbut-2-en-1-one
CID 90391932
1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 122518521
1-[(3R)-3-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 122518605
1-[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one
CID 122518740

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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 138666120) is 1-[4-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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(c2ncc(F)cn2)CC1)=C(C)C.
What is the InChIKey of 1-[4-(5-fluoropyrimidin-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 KEJPPOZIYIZAMJ-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-14(2)18(15(3)19(24-5)27-22(4)8-9-22)21(29)28-10-6-16(7-11-28)20-25-12-17(23)13-26-20/h12-13,16,27H,5-11H2,1-4H3/b19-15-.
What are the key properties of 1-[4-(5-fluoropyrimidin-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-(5-fluoropyrimidin-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 399.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoropyrimidin-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 138666120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).