2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide

C28H31N9O — CID 137033855

IUPAC2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)CC1
InChIInChI=1S/C28H31N9O/c1-28(2,3)27(38)32-18-11-17(14-29-15-18)22-12-19-24(16-31-22)34-35-25(19)23-13-20-21(33-23)5-6-30-26(20)37-9-7-36(4)8-10-37/h5-6,11-16,33H,7-10H2,1-4H3,(H,32,38)(H,34,35)
InChIKeyWCZIQPXKHUMUTE-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.30
Rot. Bonds4

About 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide

2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 137033855) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
PubChem CID137033855
Molecular FormulaC28H31N9O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)CC1
InChIInChI=1S/C28H31N9O/c1-28(2,3)27(38)32-18-11-17(14-29-15-18)22-12-19-24(16-31-22)34-35-25(19)23-13-20-21(33-23)5-6-30-26(20)37-9-7-36(4)8-10-37/h5-6,11-16,33H,7-10H2,1-4H3,(H,32,38)(H,34,35)
InChIKeyWCZIQPXKHUMUTE-UHFFFAOYSA-N
XLogP4.30
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (CID 137033855) is 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)CC1.
What is the InChIKey of 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
The InChIKey is WCZIQPXKHUMUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-28(2,3)27(38)32-18-11-17(14-29-15-18)22-12-19-24(16-31-22)34-35-25(19)23-13-20-21(33-23)5-6-30-26(20)37-9-7-36(4)8-10-37/h5-6,11-16,33H,7-10H2,1-4H3,(H,32,38)(H,34,35).
What are the key properties of 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 509.62 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 137033855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).