(3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C24H30N6O3S — CID 137498420

IUPAC(3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(C2CCN(S(=O)(=O)C3CC3)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C24H30N6O3S/c1-16-15-33-13-12-30(16)22-14-21(17-6-10-29(11-7-17)34(31,32)18-2-3-18)27-24(28-22)20-5-9-26-23-19(20)4-8-25-23/h4-5,8-9,14,16-18H,2-3,6-7,10-13,15H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyMYLINKHUFIDUBD-MRXNPFEDSA-N
MW482.61 g/mol
LogP2.92
Rot. Bonds5

About (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 137498420) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID137498420
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name(3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1cc(C2CCN(S(=O)(=O)C3CC3)CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C24H30N6O3S/c1-16-15-33-13-12-30(16)22-14-21(17-6-10-29(11-7-17)34(31,32)18-2-3-18)27-24(28-22)20-5-9-26-23-19(20)4-8-25-23/h4-5,8-9,14,16-18H,2-3,6-7,10-13,15H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyMYLINKHUFIDUBD-MRXNPFEDSA-N
XLogP2.92
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 137498420) is (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1cc(C2CCN(S(=O)(=O)C3CC3)CC2)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is MYLINKHUFIDUBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-16-15-33-13-12-30(16)22-14-21(17-6-10-29(11-7-17)34(31,32)18-2-3-18)27-24(28-22)20-5-9-26-23-19(20)4-8-25-23/h4-5,8-9,14,16-18H,2-3,6-7,10-13,15H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 482.61 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 137498420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).