N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide

C21H29N7O2 — CID 171358737

IUPACN-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide
SMILESCOc1cnc2[nH]cc(-c3nncc(NC(C(=O)NCC(C)(C)C)C(C)C)n3)c2c1
InChIInChI=1S/C21H29N7O2/c1-12(2)17(20(29)24-11-21(3,4)5)26-16-10-25-28-19(27-16)15-9-23-18-14(15)7-13(30-6)8-22-18/h7-10,12,17H,11H2,1-6H3,(H,22,23)(H,24,29)(H,26,27,28)
InChIKeyRXMYUXATSWYGOK-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.02
Rot. Bonds7

About N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide

N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide (PubChem CID 171358737) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide
PubChem CID171358737
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC NameN-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide
SMILESCOc1cnc2[nH]cc(-c3nncc(NC(C(=O)NCC(C)(C)C)C(C)C)n3)c2c1
InChIInChI=1S/C21H29N7O2/c1-12(2)17(20(29)24-11-21(3,4)5)26-16-10-25-28-19(27-16)15-9-23-18-14(15)7-13(30-6)8-22-18/h7-10,12,17H,11H2,1-6H3,(H,22,23)(H,24,29)(H,26,27,28)
InChIKeyRXMYUXATSWYGOK-UHFFFAOYSA-N
XLogP3.02
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide?
The IUPAC name of N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide (CID 171358737) is N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide is COc1cnc2[nH]cc(-c3nncc(NC(C(=O)NCC(C)(C)C)C(C)C)n3)c2c1.
What is the InChIKey of N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide?
The InChIKey is RXMYUXATSWYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-12(2)17(20(29)24-11-21(3,4)5)26-16-10-25-28-19(27-16)15-9-23-18-14(15)7-13(30-6)8-22-18/h7-10,12,17H,11H2,1-6H3,(H,22,23)(H,24,29)(H,26,27,28).
What are the key properties of N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide?
N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide has a molecular weight of 411.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2-[[3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 171358737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).