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

C26H37N7O4S — CID 59380126

About 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

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 (PubChem CID 59380126) has the molecular formula C26H37N7O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59380126
• Molecular Formula: C26H37N7O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.26
• IUPAC Name: 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
• SMILES: CC(C)S(O)(O)C(C)(C)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)n1
• InChI: InChI=1S/C26H37N7O4S/c1-17(2)38(35,36)26(4,5)22-13-23(33-11-12-37-16-18(33)3)31-24(30-22)19-7-9-20(10-8-19)28-25(34)29-21-14-27-32(6)15-21/h7-10,13-15,17-18,35-36H,11-12,16H2,1-6H3,(H2,28,29,34)/t18-/m0/s1
• InChIKey: NOBQNROKHPISOT-SFHVURJKSA-N
• XLogP: 5.14
• TPSA: 137.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)S(O)(O)C(C)(C)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)n1.

What is the InChIKey of 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?

The InChIKey is NOBQNROKHPISOT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37N7O4S/c1-17(2)38(35,36)26(4,5)22-13-23(33-11-12-37-16-18(33)3)31-24(30-22)19-7-9-20(10-8-19)28-25(34)29-21-14-27-32(6)15-21/h7-10,13-15,17-18,35-36H,11-12,16H2,1-6H3,(H2,28,29,34)/t18-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 543.69 g/mol, XLogP of 5.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59380126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).