[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

C22H30F2N8O — CID 121297277

IUPAC[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
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1ccn(CC(F)F)n1
InChIInChI=1S/C22H30F2N8O/c1-15-12-32(26-2)20(27-21(15)29-9-6-16(25)13-29)11-17-5-3-4-8-31(17)22(33)18-7-10-30(28-18)14-19(23)24/h7,10-12,16-17,19H,2-6,8-9,13-14,25H2,1H3/b20-11-/t16-,17?/m0/s1
InChIKeyHLJRTOFTSCBSGS-FKPUIKJLSA-N
MW460.53 g/mol
LogP2.25
Rot. Bonds5

About [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

[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 (PubChem CID 121297277) 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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)pyrazol-3-yl]methanone
PubChem CID121297277
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-(2,2-difluoroethyl)pyrazol-3-yl]methanone
SMILESC=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1ccn(CC(F)F)n1
InChIInChI=1S/C22H30F2N8O/c1-15-12-32(26-2)20(27-21(15)29-9-6-16(25)13-29)11-17-5-3-4-8-31(17)22(33)18-7-10-30(28-18)14-19(23)24/h7,10-12,16-17,19H,2-6,8-9,13-14,25H2,1H3/b20-11-/t16-,17?/m0/s1
InChIKeyHLJRTOFTSCBSGS-FKPUIKJLSA-N
XLogP2.25
TPSA95.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)pyrazol-3-yl]methanone (CID 121297277) is [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.
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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)pyrazol-3-yl]methanone is C=NN1C=C(C)C(N2CC[C@H](N)C2)=N/C1=C/C1CCCCN1C(=O)c1ccn(CC(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-(2,2-difluoroethyl)pyrazol-3-yl]methanone?
The InChIKey is HLJRTOFTSCBSGS-FKPUIKJLSA-N. The full InChI is InChI=1S/C22H30F2N8O/c1-15-12-32(26-2)20(27-21(15)29-9-6-16(25)13-29)11-17-5-3-4-8-31(17)22(33)18-7-10-30(28-18)14-19(23)24/h7,10-12,16-17,19H,2-6,8-9,13-14,25H2,1H3/b20-11-/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-(2,2-difluoroethyl)pyrazol-3-yl]methanone?
[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 has a molecular weight of 460.53 g/mol, XLogP of 2.25, 5 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-(2,2-difluoroethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 121297277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).