[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

C22H29F3N8O — CID 121297315

IUPAC[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
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C22H29F3N8O/c1-14-12-33(27-2)19(28-20(14)31-9-7-15(26)13-31)10-16-6-4-5-8-32(16)21(34)17-11-18(22(23,24)25)30(3)29-17/h10-12,15-16H,2,4-9,13,26H2,1,3H3/b19-10-/t15-,16?/m0/s1
InChIKeyMFMFSKTZNCNEII-HJQKBLQISA-N
MW478.52 g/mol
LogP2.54
Rot. Bonds3

About [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

[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 (PubChem CID 121297315) has the molecular formula C22H29F3N8O and a molecular weight of 478.52 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-methyl-5-(trifluoromethyl)pyrazol-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-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID121297315
Molecular FormulaC22H29F3N8O
Molecular Weight478.52 g/mol
Exact Mass478.24
IUPAC Name[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
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C22H29F3N8O/c1-14-12-33(27-2)19(28-20(14)31-9-7-15(26)13-31)10-16-6-4-5-8-32(16)21(34)17-11-18(22(23,24)25)30(3)29-17/h10-12,15-16H,2,4-9,13,26H2,1,3H3/b19-10-/t15-,16?/m0/s1
InChIKeyMFMFSKTZNCNEII-HJQKBLQISA-N
XLogP2.54
TPSA95.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.54
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

CID 135963582
CID 135963582
CID 72936443
CID 72936443
CID 164631128
CID 164631128
CID 164636596
CID 164636596
CID 4769752
CID 4769752
CID 121297277
CID 121297277
CID 121297299
CID 121297299
CID 121297301
CID 121297301
CID 144302877
CID 144302877
CID 145014473
CID 145014473
CID 169262863
CID 169262863
CID 169262901
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-methyl-5-(trifluoromethyl)pyrazol-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-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 121297315) is [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.
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-methyl-5-(trifluoromethyl)pyrazol-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-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is C=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1cc(C(F)(F)F)n(C)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-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is MFMFSKTZNCNEII-HJQKBLQISA-N. The full InChI is InChI=1S/C22H29F3N8O/c1-14-12-33(27-2)19(28-20(14)31-9-7-15(26)13-31)10-16-6-4-5-8-32(16)21(34)17-11-18(22(23,24)25)30(3)29-17/h10-12,15-16H,2,4-9,13,26H2,1,3H3/b19-10-/t15-,16?/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-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[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 has a molecular weight of 478.52 g/mol, XLogP of 2.54, 3 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-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 121297315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).