(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C23H29FN6O3S — CID 137366554

IUPAC(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)C[C@@H]2CF)c2cc[nH]c2n1
InChIInChI=1S/C23H29FN6O3S/c1-3-33-21-11-20(17-4-7-25-23(17)28-21)30-13-18-19(10-16(30)12-24)26-14-27-22(18)15-5-8-29(9-6-15)34(2,31)32/h4,7,11,14-16H,3,5-6,8-10,12-13H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyLWDLLRYURZEWLR-MRXNPFEDSA-N
MW488.59 g/mol
LogP2.79
Rot. Bonds6

About (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366554) has the molecular formula C23H29FN6O3S and a molecular weight of 488.59 g/mol. Its IUPAC name is (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366554
Molecular FormulaC23H29FN6O3S
Molecular Weight488.59 g/mol
Exact Mass488.20
IUPAC Name(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)C[C@@H]2CF)c2cc[nH]c2n1
InChIInChI=1S/C23H29FN6O3S/c1-3-33-21-11-20(17-4-7-25-23(17)28-21)30-13-18-19(10-16(30)12-24)26-14-27-22(18)15-5-8-29(9-6-15)34(2,31)32/h4,7,11,14-16H,3,5-6,8-10,12-13H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyLWDLLRYURZEWLR-MRXNPFEDSA-N
XLogP2.79
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366554) is (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)C[C@@H]2CF)c2cc[nH]c2n1.
What is the InChIKey of (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is LWDLLRYURZEWLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29FN6O3S/c1-3-33-21-11-20(17-4-7-25-23(17)28-21)30-13-18-19(10-16(30)12-24)26-14-27-22(18)15-5-8-29(9-6-15)34(2,31)32/h4,7,11,14-16H,3,5-6,8-10,12-13H2,1-2H3,(H,25,28)/t16-/m1/s1.
What are the key properties of (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 488.59 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).