1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea

C24H35N7O2 — CID 70674867

IUPAC1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCc1nc(Nc2cccc(NC(=O)NCCCCN3CCCC3)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C24H35N7O2/c1-19-26-22(18-23(27-19)31-13-15-33-16-14-31)28-20-7-6-8-21(17-20)29-24(32)25-9-2-3-10-30-11-4-5-12-30/h6-8,17-18H,2-5,9-16H2,1H3,(H2,25,29,32)(H,26,27,28)
InChIKeyUBZNDSILJABEKY-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.36
Rot. Bonds9

About 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea

1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea (PubChem CID 70674867) has the molecular formula C24H35N7O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
PubChem CID70674867
Molecular FormulaC24H35N7O2
Molecular Weight453.59 g/mol
Exact Mass453.29
IUPAC Name1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCc1nc(Nc2cccc(NC(=O)NCCCCN3CCCC3)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C24H35N7O2/c1-19-26-22(18-23(27-19)31-13-15-33-16-14-31)28-20-7-6-8-21(17-20)29-24(32)25-9-2-3-10-30-11-4-5-12-30/h6-8,17-18H,2-5,9-16H2,1H3,(H2,25,29,32)(H,26,27,28)
InChIKeyUBZNDSILJABEKY-UHFFFAOYSA-N
XLogP3.36
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 70674637
1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea
CID 70675104
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748054
N-(3-chlorophenyl)-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 112869918
1-(3-methylphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945080
2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate
CID 70674176
methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947
1-(4-chlorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074997
(4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate
CID 141446829
2-methyl-6-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112869941
1-(2-fluorophenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748155
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122294072

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The IUPAC name of 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea (CID 70674867) is 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea.
What is the SMILES notation for 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The canonical SMILES for 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea is Cc1nc(Nc2cccc(NC(=O)NCCCCN3CCCC3)c2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The InChIKey is UBZNDSILJABEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O2/c1-19-26-22(18-23(27-19)31-13-15-33-16-14-31)28-20-7-6-8-21(17-20)29-24(32)25-9-2-3-10-30-11-4-5-12-30/h6-8,17-18H,2-5,9-16H2,1H3,(H2,25,29,32)(H,26,27,28).
What are the key properties of 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea has a molecular weight of 453.59 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-3-(4-pyrrolidin-1-ylbutyl)urea is sourced from PubChem (CID 70674867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).