1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea

C25H28N6O2S — CID 67382676

IUPAC1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea
SMILESCSc1ncccc1-c1cc(-c2ccc(NC(=O)NC3CC3)cc2)nc(N2CCOC[C@@H]2C)n1
InChIInChI=1S/C25H28N6O2S/c1-16-15-33-13-12-31(16)24-29-21(14-22(30-24)20-4-3-11-26-23(20)34-2)17-5-7-18(8-6-17)27-25(32)28-19-9-10-19/h3-8,11,14,16,19H,9-10,12-13,15H2,1-2H3,(H2,27,28,32)/t16-/m0/s1
InChIKeyYNLIGNYPXWHFRC-INIZCTEOSA-N
MW476.61 g/mol
LogP4.44
Rot. Bonds6

About 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea

1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea (PubChem CID 67382676) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea
PubChem CID67382676
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea
SMILESCSc1ncccc1-c1cc(-c2ccc(NC(=O)NC3CC3)cc2)nc(N2CCOC[C@@H]2C)n1
InChIInChI=1S/C25H28N6O2S/c1-16-15-33-13-12-31(16)24-29-21(14-22(30-24)20-4-3-11-26-23(20)34-2)17-5-7-18(8-6-17)27-25(32)28-19-9-10-19/h3-8,11,14,16,19H,9-10,12-13,15H2,1-2H3,(H2,27,28,32)/t16-/m0/s1
InChIKeyYNLIGNYPXWHFRC-INIZCTEOSA-N
XLogP4.44
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea
CID 67382631
1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]urea
CID 53380860
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-cyclopropyl-3-[4-[2-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559012
1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea
CID 70818075
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylsulfonylphenyl)pyrimidin-2-yl]phenyl]urea
CID 67382447
1-[4-[4-(5-fluoro-2-methylsulfanylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-methylurea
CID 89463486
1-cyclopropyl-3-[4-[6-cyclopropyl-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 70818813
1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 67382577
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239053
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57462676
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea (CID 67382676) is 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea is CSc1ncccc1-c1cc(-c2ccc(NC(=O)NC3CC3)cc2)nc(N2CCOC[C@@H]2C)n1.
What is the InChIKey of 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea?
The InChIKey is YNLIGNYPXWHFRC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16-15-33-13-12-31(16)24-29-21(14-22(30-24)20-4-3-11-26-23(20)34-2)17-5-7-18(8-6-17)27-25(32)28-19-9-10-19/h3-8,11,14,16,19H,9-10,12-13,15H2,1-2H3,(H2,27,28,32)/t16-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea?
1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea has a molecular weight of 476.61 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfanyl-3-pyridinyl)pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 67382676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).