4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one

C24H28N6O2S — CID 137292823

IUPAC4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one
SMILESCN1CCN(c2ccc3nc(-c4c(N[C@@H]5CC[C@@H](O)C5)c5ccsc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C24H28N6O2S/c1-29-7-9-30(10-8-29)15-3-5-18-19(13-15)27-22(26-18)20-21(25-14-2-4-16(31)12-14)17-6-11-33-24(17)28-23(20)32/h3,5-6,11,13-14,16,31H,2,4,7-10,12H2,1H3,(H,26,27)(H2,25,28,32)/t14-,16-/m1/s1
InChIKeyRWOVVEBQBZPOQE-GDBMZVCRSA-N
MW464.60 g/mol
LogP3.21
Rot. Bonds4

About 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one

4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 137292823) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one
PubChem CID137292823
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one
SMILESCN1CCN(c2ccc3nc(-c4c(N[C@@H]5CC[C@@H](O)C5)c5ccsc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C24H28N6O2S/c1-29-7-9-30(10-8-29)15-3-5-18-19(13-15)27-22(26-18)20-21(25-14-2-4-16(31)12-14)17-6-11-33-24(17)28-23(20)32/h3,5-6,11,13-14,16,31H,2,4,7-10,12H2,1H3,(H,26,27)(H2,25,28,32)/t14-,16-/m1/s1
InChIKeyRWOVVEBQBZPOQE-GDBMZVCRSA-N
XLogP3.21
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one (CID 137292823) is 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one is CN1CCN(c2ccc3nc(-c4c(N[C@@H]5CC[C@@H](O)C5)c5ccsc5[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is RWOVVEBQBZPOQE-GDBMZVCRSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-29-7-9-30(10-8-29)15-3-5-18-19(13-15)27-22(26-18)20-21(25-14-2-4-16(31)12-14)17-6-11-33-24(17)28-23(20)32/h3,5-6,11,13-14,16,31H,2,4,7-10,12H2,1H3,(H,26,27)(H2,25,28,32)/t14-,16-/m1/s1.
What are the key properties of 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one?
4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 464.60 g/mol, XLogP of 3.21, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 137292823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).