1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea

C25H28N6O4S — CID 68842025

IUPAC1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)c4ccncc4)CC3)n2)cc1
InChIInChI=1S/C25H28N6O4S/c1-17-16-35-14-13-31(17)22-15-21(25(9-10-25)36(33,34)20-7-11-27-12-8-20)29-23(30-22)18-3-5-19(6-4-18)28-24(32)26-2/h3-8,11-12,15,17H,9-10,13-14,16H2,1-2H3,(H2,26,28,32)/t17-/m0/s1
InChIKeyLUSXJIMQYNNUJA-KRWDZBQOSA-N
MW508.60 g/mol
LogP2.98
Rot. Bonds6

About 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea

1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 68842025) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
PubChem CID68842025
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)c4ccncc4)CC3)n2)cc1
InChIInChI=1S/C25H28N6O4S/c1-17-16-35-14-13-31(17)22-15-21(25(9-10-25)36(33,34)20-7-11-27-12-8-20)29-23(30-22)18-3-5-19(6-4-18)28-24(32)26-2/h3-8,11-12,15,17H,9-10,13-14,16H2,1-2H3,(H2,26,28,32)/t17-/m0/s1
InChIKeyLUSXJIMQYNNUJA-KRWDZBQOSA-N
XLogP2.98
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea (CID 68842025) is 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)c4ccncc4)CC3)n2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is LUSXJIMQYNNUJA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-17-16-35-14-13-31(17)22-15-21(25(9-10-25)36(33,34)20-7-11-27-12-8-20)29-23(30-22)18-3-5-19(6-4-18)28-24(32)26-2/h3-8,11-12,15,17H,9-10,13-14,16H2,1-2H3,(H2,26,28,32)/t17-/m0/s1.
What are the key properties of 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea?
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 508.60 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68842025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).