[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone

C22H30F2N8O — CID 121297301

IUPAC[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1cc(C)n(C(F)F)n1
InChIInChI=1S/C22H30F2N8O/c1-14-12-31(26-3)19(27-20(14)29-9-7-16(25)13-29)11-17-6-4-5-8-30(17)21(33)18-10-15(2)32(28-18)22(23)24/h10-12,16-17,22H,3-9,13,25H2,1-2H3/b19-11-/t16-,17?/m0/s1
InChIKeyKSRJUMQMPGRPOB-PPNUGWNISA-N
MW460.53 g/mol
LogP2.69
Rot. Bonds4

About [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone

[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone (PubChem CID 121297301) has the molecular formula C22H30F2N8O and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone
PubChem CID121297301
Molecular FormulaC22H30F2N8O
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Name[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1cc(C)n(C(F)F)n1
InChIInChI=1S/C22H30F2N8O/c1-14-12-31(26-3)19(27-20(14)29-9-7-16(25)13-29)11-17-6-4-5-8-30(17)21(33)18-10-15(2)32(28-18)22(23)24/h10-12,16-17,22H,3-9,13,25H2,1-2H3/b19-11-/t16-,17?/m0/s1
InChIKeyKSRJUMQMPGRPOB-PPNUGWNISA-N
XLogP2.69
TPSA95.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-5-ethyl-N-[(1R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135963582
1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2-[2-(1-pyrrolidinyl)ethyl]piperidine
CID 72936443
N-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-5-methyl-1-pentan-3-ylpyrazole-3-carboxamide
CID 164631128
3-[(2S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 164636596
1-methyl-N-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4769752
[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone
CID 121297277
[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[2-(difluoromethyl)-5-methylpyrazol-3-yl]methanone
CID 121297299
[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 121297315
[1-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-(2,6-dimethyl-5-pyrrolidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone
CID 144302877
[(2S)-2-[N-methyl-C-[(E)-2-[[(Z)-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]but-2-enylidene]amino]prop-1-enyl]carbonimidoyl]piperidin-1-yl]-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone
CID 145014473
N-[1-[3-[cyclopentyl(methyl)amino]-1-methylpyrazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 169262863
1-methyl-N-[1-(1-methyl-3-piperidin-1-ylpyrazol-5-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 169262901

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone?
The IUPAC name of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone (CID 121297301) is [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone is C=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1cc(C)n(C(F)F)n1.
What is the InChIKey of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is KSRJUMQMPGRPOB-PPNUGWNISA-N. The full InChI is InChI=1S/C22H30F2N8O/c1-14-12-31(26-3)19(27-20(14)29-9-7-16(25)13-29)11-17-6-4-5-8-30(17)21(33)18-10-15(2)32(28-18)22(23)24/h10-12,16-17,22H,3-9,13,25H2,1-2H3/b19-11-/t16-,17?/m0/s1.
What are the key properties of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone?
[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 460.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-[1-(difluoromethyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 121297301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).