1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea

C28H29N7O — CID 21113124

IUPAC1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea
SMILESCc1ccccc1N(C(=O)Nc1ccc(CNC2CCNC2)cc1)c1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H29N7O/c1-20-5-2-3-7-26(20)35(27-31-16-13-25(34-27)22-6-4-14-29-18-22)28(36)33-23-10-8-21(9-11-23)17-32-24-12-15-30-19-24/h2-11,13-14,16,18,24,30,32H,12,15,17,19H2,1H3,(H,33,36)
InChIKeyFWBRLSSUFFEGEK-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.67
Rot. Bonds7

About 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea

1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea (PubChem CID 21113124) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea
PubChem CID21113124
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea
SMILESCc1ccccc1N(C(=O)Nc1ccc(CNC2CCNC2)cc1)c1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H29N7O/c1-20-5-2-3-7-26(20)35(27-31-16-13-25(34-27)22-6-4-14-29-18-22)28(36)33-23-10-8-21(9-11-23)17-32-24-12-15-30-19-24/h2-11,13-14,16,18,24,30,32H,12,15,17,19H2,1H3,(H,33,36)
InChIKeyFWBRLSSUFFEGEK-UHFFFAOYSA-N
XLogP4.67
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(aminomethyl)phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
CID 21113109
3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
CID 21113113
(3R)-N-(pyridin-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 71636735
(3S)-N-(pyridin-3-ylmethyl)piperidin-3-amine
CID 53256527
N-[4-[(cyclopropylamino)methyl]phenyl]-3-methylpyridine-2-carboxamide
CID 106910544
ethane;N-[4-methyl-3-[methyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-[(2-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;tris(N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide)
CID 162218775
3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide
CID 44599680
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
CID 141403630
N-piperidin-3-yl-2-pyridin-3-ylacetamide
CID 63321155
N-methyl-4-(4-pyridin-3-ylpyrimidin-2-yl)cyclohexan-1-amine
CID 116899139
1-[4-(piperidin-3-ylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925924

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea (CID 21113124) is 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea is Cc1ccccc1N(C(=O)Nc1ccc(CNC2CCNC2)cc1)c1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea?
The InChIKey is FWBRLSSUFFEGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-20-5-2-3-7-26(20)35(27-31-16-13-25(34-27)22-6-4-14-29-18-22)28(36)33-23-10-8-21(9-11-23)17-32-24-12-15-30-19-24/h2-11,13-14,16,18,24,30,32H,12,15,17,19H2,1H3,(H,33,36).
What are the key properties of 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea?
1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea has a molecular weight of 479.59 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)-3-[4-[(pyrrolidin-3-ylamino)methyl]phenyl]urea is sourced from PubChem (CID 21113124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).