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

C26H34N6O3S — CID 155061625

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1CC(Oc2cc(N3Cc4c(ncnc4C4CCN(S(C)(=O)=O)CC4)C[C@H]3C)c3cc[nH]c3n2)C1
InChIInChI=1S/C26H34N6O3S/c1-16-10-19(11-16)35-24-13-23(20-4-7-27-26(20)30-24)32-14-21-22(12-17(32)2)28-15-29-25(21)18-5-8-31(9-6-18)36(3,33)34/h4,7,13,15-19H,5-6,8-12,14H2,1-3H3,(H,27,30)/t16?,17-,19?/m1/s1
InChIKeyPZVXDRNTJUENLL-TVRKMHQQSA-N
MW510.66 g/mol
LogP3.62
Rot. Bonds5

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

(7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 155061625) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is (7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID155061625
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC Name(7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1CC(Oc2cc(N3Cc4c(ncnc4C4CCN(S(C)(=O)=O)CC4)C[C@H]3C)c3cc[nH]c3n2)C1
InChIInChI=1S/C26H34N6O3S/c1-16-10-19(11-16)35-24-13-23(20-4-7-27-26(20)30-24)32-14-21-22(12-17(32)2)28-15-29-25(21)18-5-8-31(9-6-18)36(3,33)34/h4,7,13,15-19H,5-6,8-12,14H2,1-3H3,(H,27,30)/t16?,17-,19?/m1/s1
InChIKeyPZVXDRNTJUENLL-TVRKMHQQSA-N
XLogP3.62
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-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)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 155061625) is (7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1CC(Oc2cc(N3Cc4c(ncnc4C4CCN(S(C)(=O)=O)CC4)C[C@H]3C)c3cc[nH]c3n2)C1.
What is the InChIKey of (7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is PZVXDRNTJUENLL-TVRKMHQQSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-16-10-19(11-16)35-24-13-23(20-4-7-27-26(20)30-24)32-14-21-22(12-17(32)2)28-15-29-25(21)18-5-8-31(9-6-18)36(3,33)34/h4,7,13,15-19H,5-6,8-12,14H2,1-3H3,(H,27,30)/t16?,17-,19?/m1/s1.
What are the key properties of (7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 510.66 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-6-[6-(3-methylcyclobutyl)oxy-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 155061625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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