(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

C26H29N5O3S — CID 155376138

IUPAC(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCc1ccc(S(=O)(=O)C(C)C)cc1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C26H29N5O3S/c1-16(2)35(32,33)19-6-5-17(3)22(13-19)23-14-24(31-11-12-34-15-18(31)4)30-26(29-23)21-8-10-28-25-20(21)7-9-27-25/h5-10,13-14,16,18H,11-12,15H2,1-4H3,(H,27,28)/t18-/m1/s1
InChIKeyXCNBISARIANXCX-GOSISDBHSA-N
MW491.62 g/mol
LogP4.40
Rot. Bonds5

About (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 155376138) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
PubChem CID155376138
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCc1ccc(S(=O)(=O)C(C)C)cc1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C26H29N5O3S/c1-16(2)35(32,33)19-6-5-17(3)22(13-19)23-14-24(31-11-12-34-15-18(31)4)30-26(29-23)21-8-10-28-25-20(21)7-9-27-25/h5-10,13-14,16,18H,11-12,15H2,1-4H3,(H,27,28)/t18-/m1/s1
InChIKeyXCNBISARIANXCX-GOSISDBHSA-N
XLogP4.40
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 155376138) is (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is Cc1ccc(S(=O)(=O)C(C)C)cc1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is XCNBISARIANXCX-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-16(2)35(32,33)19-6-5-17(3)22(13-19)23-14-24(31-11-12-34-15-18(31)4)30-26(29-23)21-8-10-28-25-20(21)7-9-27-25/h5-10,13-14,16,18H,11-12,15H2,1-4H3,(H,27,28)/t18-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 491.62 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylsulfonylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 155376138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).