2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

C26H30N6O3S — CID 146336347

IUPAC2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESC[C@@H]1COC[C@H]2COc3c(nc(-c4c(N)cnc5c4ccn5SC4C=CC=CC4)nc3C(C)(C)O)N21
InChIInChI=1S/C26H30N6O3S/c1-15-12-34-13-16-14-35-21-22(26(2,3)33)29-23(30-25(21)32(15)16)20-18-9-10-31(24(18)28-11-19(20)27)36-17-7-5-4-6-8-17/h4-7,9-11,15-17,33H,8,12-14,27H2,1-3H3/t15-,16+,17?/m1/s1
InChIKeyBTKJFPNRZAETJL-GARXDOFDSA-N
MW506.63 g/mol
LogP3.67
Rot. Bonds4

About 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol

2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (PubChem CID 146336347) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
PubChem CID146336347
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
SMILESC[C@@H]1COC[C@H]2COc3c(nc(-c4c(N)cnc5c4ccn5SC4C=CC=CC4)nc3C(C)(C)O)N21
InChIInChI=1S/C26H30N6O3S/c1-15-12-34-13-16-14-35-21-22(26(2,3)33)29-23(30-25(21)32(15)16)20-18-9-10-31(24(18)28-11-19(20)27)36-17-7-5-4-6-8-17/h4-7,9-11,15-17,33H,8,12-14,27H2,1-3H3/t15-,16+,17?/m1/s1
InChIKeyBTKJFPNRZAETJL-GARXDOFDSA-N
XLogP3.67
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The IUPAC name of 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol (CID 146336347) is 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol.
What is the SMILES notation for 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The canonical SMILES for 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is C[C@@H]1COC[C@H]2COc3c(nc(-c4c(N)cnc5c4ccn5SC4C=CC=CC4)nc3C(C)(C)O)N21.
What is the InChIKey of 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
The InChIKey is BTKJFPNRZAETJL-GARXDOFDSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-15-12-34-13-16-14-35-21-22(26(2,3)33)29-23(30-25(21)32(15)16)20-18-9-10-31(24(18)28-11-19(20)27)36-17-7-5-4-6-8-17/h4-7,9-11,15-17,33H,8,12-14,27H2,1-3H3/t15-,16+,17?/m1/s1.
What are the key properties of 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol?
2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol has a molecular weight of 506.63 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10S,14R)-4-(5-amino-1-cyclohexa-2,4-dien-1-ylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-14-methyl-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol is sourced from PubChem (CID 146336347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).