1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea

C25H30N8O2S — CID 145134429

IUPAC1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCC1COCCN1c1cc(C2(SC3CC3)CC2)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)nc2)n1
InChIInChI=1S/C25H30N8O2S/c1-16-15-35-10-9-33(16)22-11-20(25(7-8-25)36-19-4-5-19)29-23(31-22)17-3-6-21(26-12-17)30-24(34)28-18-13-27-32(2)14-18/h3,6,11-14,16,19H,4-5,7-10,15H2,1-2H3,(H2,26,28,30,34)
InChIKeyAROTWLSWICNOOX-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.03
Rot. Bonds7

About 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea

1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 145134429) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID145134429
Molecular FormulaC25H30N8O2S
Molecular Weight506.64 g/mol
Exact Mass506.22
IUPAC Name1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCC1COCCN1c1cc(C2(SC3CC3)CC2)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)nc2)n1
InChIInChI=1S/C25H30N8O2S/c1-16-15-35-10-9-33(16)22-11-20(25(7-8-25)36-19-4-5-19)29-23(31-22)17-3-6-21(26-12-17)30-24(34)28-18-13-27-32(2)14-18/h3,6,11-14,16,19H,4-5,7-10,15H2,1-2H3,(H2,26,28,30,34)
InChIKeyAROTWLSWICNOOX-UHFFFAOYSA-N
XLogP4.03
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 68953416
1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 68842410
1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea
CID 76561296
1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 57462665
1-[4-[4-[2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 59380126
1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 66687190
1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea
CID 57462611
1-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 67179227
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 76561499
5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]pyridin-2-amine
CID 143742055
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-sulfonylethyl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 88850973

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea (CID 145134429) is 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea is CC1COCCN1c1cc(C2(SC3CC3)CC2)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)nc2)n1.
What is the InChIKey of 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is AROTWLSWICNOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-16-15-35-10-9-33(16)22-11-20(25(7-8-25)36-19-4-5-19)29-23(31-22)17-3-6-21(26-12-17)30-24(34)28-18-13-27-32(2)14-18/h3,6,11-14,16,19H,4-5,7-10,15H2,1-2H3,(H2,26,28,30,34).
What are the key properties of 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea?
1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 506.64 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 145134429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).