2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide

C31H32FN7O2 — CID 166988234

IUPAC2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide
SMILES[H]/N=C(\C1=CC(F)=C(OC2CC2)CC1)c1c(N)ncnc1NC(C)/C(=N/c1ccccc1C=O)N(C)c1ccccc1
InChIInChI=1S/C31H32FN7O2/c1-19(31(39(2)22-9-4-3-5-10-22)38-25-11-7-6-8-21(25)17-40)37-30-27(29(34)35-18-36-30)28(33)20-12-15-26(24(32)16-20)41-23-13-14-23/h3-11,16-19,23,33H,12-15H2,1-2H3,(H3,34,35,36,37)/b33-28+,38-31-
InChIKeyBDHYWKUYVOBMDH-ZNOYXRMTSA-N
MW553.64 g/mol
LogP5.99
Rot. Bonds10

About 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide

2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide (PubChem CID 166988234) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide.

Molecular Properties

Compound Name2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide
PubChem CID166988234
Molecular FormulaC31H32FN7O2
Molecular Weight553.64 g/mol
Exact Mass553.26
IUPAC Name2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide
SMILES[H]/N=C(\C1=CC(F)=C(OC2CC2)CC1)c1c(N)ncnc1NC(C)/C(=N/c1ccccc1C=O)N(C)c1ccccc1
InChIInChI=1S/C31H32FN7O2/c1-19(31(39(2)22-9-4-3-5-10-22)38-25-11-7-6-8-21(25)17-40)37-30-27(29(34)35-18-36-30)28(33)20-12-15-26(24(32)16-20)41-23-13-14-23/h3-11,16-19,23,33H,12-15H2,1-2H3,(H3,34,35,36,37)/b33-28+,38-31-
InChIKeyBDHYWKUYVOBMDH-ZNOYXRMTSA-N
XLogP5.99
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide
CID 166988189
2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde
CID 166988374
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708
N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide
CID 166988487
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde
CID 121381447
N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide
CID 145124779
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde
CID 178092655
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine
CID 156857427
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124722

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide?
The IUPAC name of 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide (CID 166988234) is 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide.
What is the SMILES notation for 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide?
The canonical SMILES for 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide is [H]/N=C(\C1=CC(F)=C(OC2CC2)CC1)c1c(N)ncnc1NC(C)/C(=N/c1ccccc1C=O)N(C)c1ccccc1.
What is the InChIKey of 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide?
The InChIKey is BDHYWKUYVOBMDH-ZNOYXRMTSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-19(31(39(2)22-9-4-3-5-10-22)38-25-11-7-6-8-21(25)17-40)37-30-27(29(34)35-18-36-30)28(33)20-12-15-26(24(32)16-20)41-23-13-14-23/h3-11,16-19,23,33H,12-15H2,1-2H3,(H3,34,35,36,37)/b33-28+,38-31-.
What are the key properties of 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide?
2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide has a molecular weight of 553.64 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-5-(4-cyclopropyloxy-3-fluorocyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]-N'-(2-formylphenyl)-N-methyl-N-phenylpropanimidamide is sourced from PubChem (CID 166988234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).