1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea

C25H29N7O — CID 134388631

IUPAC1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea
SMILES[H]/N=C(\c1ccnc(C)c1)c1cnc(NC(=O)NC2CN(C)C[C@H]2c2ccccc2C)cc1N
InChIInChI=1S/C25H29N7O/c1-15-6-4-5-7-18(15)20-13-32(3)14-22(20)30-25(33)31-23-11-21(26)19(12-29-23)24(27)17-8-9-28-16(2)10-17/h4-12,20,22,27H,13-14H2,1-3H3,(H4,26,29,30,31,33)/b27-24+/t20-,22?/m0/s1
InChIKeyXSZIAKNZWKJMDF-WVQXOZHHSA-N
MW443.56 g/mol
LogP3.31
Rot. Bonds5

About 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea

1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea (PubChem CID 134388631) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea
PubChem CID134388631
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea
SMILES[H]/N=C(\c1ccnc(C)c1)c1cnc(NC(=O)NC2CN(C)C[C@H]2c2ccccc2C)cc1N
InChIInChI=1S/C25H29N7O/c1-15-6-4-5-7-18(15)20-13-32(3)14-22(20)30-25(33)31-23-11-21(26)19(12-29-23)24(27)17-8-9-28-16(2)10-17/h4-12,20,22,27H,13-14H2,1-3H3,(H4,26,29,30,31,33)/b27-24+/t20-,22?/m0/s1
InChIKeyXSZIAKNZWKJMDF-WVQXOZHHSA-N
XLogP3.31
TPSA120.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.31
H-Bond Donors ≤ 54
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 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea (CID 134388631) is 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea is [H]/N=C(\c1ccnc(C)c1)c1cnc(NC(=O)NC2CN(C)C[C@H]2c2ccccc2C)cc1N.
What is the InChIKey of 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea?
The InChIKey is XSZIAKNZWKJMDF-WVQXOZHHSA-N. The full InChI is InChI=1S/C25H29N7O/c1-15-6-4-5-7-18(15)20-13-32(3)14-22(20)30-25(33)31-23-11-21(26)19(12-29-23)24(27)17-8-9-28-16(2)10-17/h4-12,20,22,27H,13-14H2,1-3H3,(H4,26,29,30,31,33)/b27-24+/t20-,22?/m0/s1.
What are the key properties of 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea?
1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea has a molecular weight of 443.56 g/mol, XLogP of 3.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(2-methylpyridine-4-carboximidoyl)-2-pyridinyl]-3-[(4R)-1-methyl-4-(2-methylphenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 134388631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).