1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea

C50H62N14O7S2 — CID 159977938

IUPAC1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCC1CCCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)nc2)n1.CC1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NC3CC3)nc2)n1
InChIInChI=1S/C26H32N8O3S.C24H30N6O4S/c1-17-5-3-4-12-34(17)23-13-21(26(10-11-26)38(36,37)20-7-8-20)30-24(32-23)18-6-9-22(27-14-18)31-25(35)29-19-15-28-33(2)16-19;1-15-14-34-11-10-30(15)21-12-19(24(8-9-24)35(32,33)18-5-6-18)27-22(29-21)16-2-7-20(25-13-16)28-23(31)26-17-3-4-17/h6,9,13-17,20H,3-5,7-8,10-12H2,1-2H3,(H2,27,29,31,35);2,7,12-13,15,17-18H,3-6,8-11,14H2,1H3,(H2,25,26,28,31)
InChIKeyOFJWXUAUVHMEMS-UHFFFAOYSA-N
MW1035.27 g/mol
LogP6.48
Rot. Bonds14

About 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea

1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 159977938) has the molecular formula C50H62N14O7S2 and a molecular weight of 1035.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID159977938
Molecular FormulaC50H62N14O7S2
Molecular Weight1035.27 g/mol
Exact Mass1034.44
IUPAC Name1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCC1CCCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)nc2)n1.CC1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NC3CC3)nc2)n1
InChIInChI=1S/C26H32N8O3S.C24H30N6O4S/c1-17-5-3-4-12-34(17)23-13-21(26(10-11-26)38(36,37)20-7-8-20)30-24(32-23)18-6-9-22(27-14-18)31-25(35)29-19-15-28-33(2)16-19;1-15-14-34-11-10-30(15)21-12-19(24(8-9-24)35(32,33)18-5-6-18)27-22(29-21)16-2-7-20(25-13-16)28-23(31)26-17-3-4-17/h6,9,13-17,20H,3-5,7-8,10-12H2,1-2H3,(H2,27,29,31,35);2,7,12-13,15,17-18H,3-6,8-11,14H2,1H3,(H2,25,26,28,31)
InChIKeyOFJWXUAUVHMEMS-UHFFFAOYSA-N
XLogP6.48
TPSA261.41 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.27
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea (CID 159977938) is 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea is CC1CCCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)nc2)n1.CC1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NC3CC3)nc2)n1.
What is the InChIKey of 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is OFJWXUAUVHMEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S.C24H30N6O4S/c1-17-5-3-4-12-34(17)23-13-21(26(10-11-26)38(36,37)20-7-8-20)30-24(32-23)18-6-9-22(27-14-18)31-25(35)29-19-15-28-33(2)16-19;1-15-14-34-11-10-30(15)21-12-19(24(8-9-24)35(32,33)18-5-6-18)27-22(29-21)16-2-7-20(25-13-16)28-23(31)26-17-3-4-17/h6,9,13-17,20H,3-5,7-8,10-12H2,1-2H3,(H2,27,29,31,35);2,7,12-13,15,17-18H,3-6,8-11,14H2,1H3,(H2,25,26,28,31).
What are the key properties of 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea?
1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 1035.27 g/mol, XLogP of 6.48, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea;1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 159977938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).