N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C27H36N6OS — CID 122602800

IUPACN-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCCC(C)NC(=O)N1CC=C(c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)s4)cc23)CC1
InChIInChI=1S/C27H36N6OS/c1-4-19(2)30-27(34)33-9-7-20(8-10-33)24-17-29-26-23(24)15-21(16-28-26)25-6-5-22(35-25)18-32-13-11-31(3)12-14-32/h5-7,15-17,19H,4,8-14,18H2,1-3H3,(H,28,29)(H,30,34)
InChIKeyMPHFULMOSXVFBQ-UHFFFAOYSA-N
MW492.69 g/mol
LogP4.64
Rot. Bonds6

About N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 122602800) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID122602800
Molecular FormulaC27H36N6OS
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC NameN-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCCC(C)NC(=O)N1CC=C(c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)s4)cc23)CC1
InChIInChI=1S/C27H36N6OS/c1-4-19(2)30-27(34)33-9-7-20(8-10-33)24-17-29-26-23(24)15-21(16-28-26)25-6-5-22(35-25)18-32-13-11-31(3)12-14-32/h5-7,15-17,19H,4,8-14,18H2,1-3H3,(H,28,29)(H,30,34)
InChIKeyMPHFULMOSXVFBQ-UHFFFAOYSA-N
XLogP4.64
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 122602800) is N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is CCC(C)NC(=O)N1CC=C(c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)s4)cc23)CC1.
What is the InChIKey of N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is MPHFULMOSXVFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-4-19(2)30-27(34)33-9-7-20(8-10-33)24-17-29-26-23(24)15-21(16-28-26)25-6-5-22(35-25)18-32-13-11-31(3)12-14-32/h5-7,15-17,19H,4,8-14,18H2,1-3H3,(H,28,29)(H,30,34).
What are the key properties of N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 492.69 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[5-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 122602800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).