(4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C23H25N7OS — CID 121414605

IUPAC(4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C23H25N7OS/c1-28-8-10-29(11-9-28)23(31)15-2-3-18-19(12-15)32-22-20(18)21(24-14-25-22)27-16-5-7-30-17(13-16)4-6-26-30/h4-7,13-15H,2-3,8-12H2,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyWSKSJMPGQQFVQK-HNNXBMFYSA-N
MW447.57 g/mol
LogP2.96
Rot. Bonds3

About (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 121414605) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID121414605
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name(4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C23H25N7OS/c1-28-8-10-29(11-9-28)23(31)15-2-3-18-19(12-15)32-22-20(18)21(24-14-25-22)27-16-5-7-30-17(13-16)4-6-26-30/h4-7,13-15H,2-3,8-12H2,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyWSKSJMPGQQFVQK-HNNXBMFYSA-N
XLogP2.96
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 121414605) is (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is WSKSJMPGQQFVQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-28-8-10-29(11-9-28)23(31)15-2-3-18-19(12-15)32-22-20(18)21(24-14-25-22)27-16-5-7-30-17(13-16)4-6-26-30/h4-7,13-15H,2-3,8-12H2,1H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
(4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 447.57 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 121414605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).