[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C24H26ClN7OS — CID 134587582

IUPAC[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5Cl)c34)C2)C1
InChIInChI=1S/C24H26ClN7OS/c1-30(2)16-6-8-31(11-16)24(33)14-3-4-17-20(9-14)34-23-21(17)22(26-13-27-23)29-19-10-15-5-7-28-32(15)12-18(19)25/h5,7,10,12-14,16H,3-4,6,8-9,11H2,1-2H3,(H,26,27,29)/t14-,16-/m0/s1
InChIKeyOXKGBMFHQKTRPN-HOCLYGCPSA-N
MW496.04 g/mol
LogP4.00
Rot. Bonds4

About [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 134587582) has the molecular formula C24H26ClN7OS and a molecular weight of 496.04 g/mol. Its IUPAC name is [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID134587582
Molecular FormulaC24H26ClN7OS
Molecular Weight496.04 g/mol
Exact Mass495.16
IUPAC Name[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5Cl)c34)C2)C1
InChIInChI=1S/C24H26ClN7OS/c1-30(2)16-6-8-31(11-16)24(33)14-3-4-17-20(9-14)34-23-21(17)22(26-13-27-23)29-19-10-15-5-7-28-32(15)12-18(19)25/h5,7,10,12-14,16H,3-4,6,8-9,11H2,1-2H3,(H,26,27,29)/t14-,16-/m0/s1
InChIKeyOXKGBMFHQKTRPN-HOCLYGCPSA-N
XLogP4.00
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 134587582) is [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5Cl)c34)C2)C1.
What is the InChIKey of [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is OXKGBMFHQKTRPN-HOCLYGCPSA-N. The full InChI is InChI=1S/C24H26ClN7OS/c1-30(2)16-6-8-31(11-16)24(33)14-3-4-17-20(9-14)34-23-21(17)22(26-13-27-23)29-19-10-15-5-7-28-32(15)12-18(19)25/h5,7,10,12-14,16H,3-4,6,8-9,11H2,1-2H3,(H,26,27,29)/t14-,16-/m0/s1.
What are the key properties of [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 496.04 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134587582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).