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

C24H31FN6O — CID 121297236

IUPAC[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1ccc(C)cc1F
InChIInChI=1S/C24H31FN6O/c1-16-7-8-20(21(25)12-16)24(32)30-10-5-4-6-19(30)13-22-28-23(17(2)14-31(22)27-3)29-11-9-18(26)15-29/h7-8,12-14,18-19H,3-6,9-11,15,26H2,1-2H3/b22-13-/t18-,19?/m0/s1
InChIKeyCXUVATTYQITURC-DSFFAMFBSA-N
MW438.55 g/mol
LogP3.24
Rot. Bonds3

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

[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 121297236) has the molecular formula C24H31FN6O and a molecular weight of 438.55 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]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID121297236
Molecular FormulaC24H31FN6O
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC Name[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1ccc(C)cc1F
InChIInChI=1S/C24H31FN6O/c1-16-7-8-20(21(25)12-16)24(32)30-10-5-4-6-19(30)13-22-28-23(17(2)14-31(22)27-3)29-11-9-18(26)15-29/h7-8,12-14,18-19H,3-6,9-11,15,26H2,1-2H3/b22-13-/t18-,19?/m0/s1
InChIKeyCXUVATTYQITURC-DSFFAMFBSA-N
XLogP3.24
TPSA77.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone (CID 121297236) is [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)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]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone is C=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1ccc(C)cc1F.
What is the InChIKey of [2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is CXUVATTYQITURC-DSFFAMFBSA-N. The full InChI is InChI=1S/C24H31FN6O/c1-16-7-8-20(21(25)12-16)24(32)30-10-5-4-6-19(30)13-22-28-23(17(2)14-31(22)27-3)29-11-9-18(26)15-29/h7-8,12-14,18-19H,3-6,9-11,15,26H2,1-2H3/b22-13-/t18-,19?/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]-(2-fluoro-4-methylphenyl)methanone?
[2-[(Z)-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-methyl-1-(methylideneamino)pyrimidin-2-ylidene]methyl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 438.55 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 121297236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).