N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C31H38N8OS — CID 46239033

IUPACN-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(N4CCC[C@H](NC(=O)c5cc6c(s5)CCCC6)C4)cn4ccnc34)nc2)CC1
InChIInChI=1S/C31H38N8OS/c1-36-13-15-37(16-14-36)24-8-9-29(33-19-24)35-26-18-25(21-39-12-10-32-30(26)39)38-11-4-6-23(20-38)34-31(40)28-17-22-5-2-3-7-27(22)41-28/h8-10,12,17-19,21,23H,2-7,11,13-16,20H2,1H3,(H,33,35)(H,34,40)/t23-/m0/s1
InChIKeyMSZUMLPMYNUJCP-QHCPKHFHSA-N
MW570.77 g/mol
LogP4.56
Rot. Bonds6

About N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 46239033) has the molecular formula C31H38N8OS and a molecular weight of 570.77 g/mol. Its IUPAC name is N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID46239033
Molecular FormulaC31H38N8OS
Molecular Weight570.77 g/mol
Exact Mass570.29
IUPAC NameN-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(N4CCC[C@H](NC(=O)c5cc6c(s5)CCCC6)C4)cn4ccnc34)nc2)CC1
InChIInChI=1S/C31H38N8OS/c1-36-13-15-37(16-14-36)24-8-9-29(33-19-24)35-26-18-25(21-39-12-10-32-30(26)39)38-11-4-6-23(20-38)34-31(40)28-17-22-5-2-3-7-27(22)41-28/h8-10,12,17-19,21,23H,2-7,11,13-16,20H2,1H3,(H,33,35)(H,34,40)/t23-/m0/s1
InChIKeyMSZUMLPMYNUJCP-QHCPKHFHSA-N
XLogP4.56
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.77
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 46239033) is N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCN(c2ccc(Nc3cc(N4CCC[C@H](NC(=O)c5cc6c(s5)CCCC6)C4)cn4ccnc34)nc2)CC1.
What is the InChIKey of N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is MSZUMLPMYNUJCP-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38N8OS/c1-36-13-15-37(16-14-36)24-8-9-29(33-19-24)35-26-18-25(21-39-12-10-32-30(26)39)38-11-4-6-23(20-38)34-31(40)28-17-22-5-2-3-7-27(22)41-28/h8-10,12,17-19,21,23H,2-7,11,13-16,20H2,1H3,(H,33,35)(H,34,40)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 570.77 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46239033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).