N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C21H18N4O3S — CID 58056151

IUPACN-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(Nc1cc2cccnc2cc1O[C@@H]1CC[C@H](O)C1)c1csc2cncnc12
InChIInChI=1S/C21H18N4O3S/c26-13-3-4-14(7-13)28-18-8-16-12(2-1-5-23-16)6-17(18)25-21(27)15-10-29-19-9-22-11-24-20(15)19/h1-2,5-6,8-11,13-14,26H,3-4,7H2,(H,25,27)/t13-,14+/m0/s1
InChIKeyXPMRQKGHVCXNDM-UONOGXRCSA-N
MW406.47 g/mol
LogP3.78
Rot. Bonds4

About N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide

N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 58056151) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID58056151
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(Nc1cc2cccnc2cc1O[C@@H]1CC[C@H](O)C1)c1csc2cncnc12
InChIInChI=1S/C21H18N4O3S/c26-13-3-4-14(7-13)28-18-8-16-12(2-1-5-23-16)6-17(18)25-21(27)15-10-29-19-9-22-11-24-20(15)19/h1-2,5-6,8-11,13-14,26H,3-4,7H2,(H,25,27)/t13-,14+/m0/s1
InChIKeyXPMRQKGHVCXNDM-UONOGXRCSA-N
XLogP3.78
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 58056151) is N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide is O=C(Nc1cc2cccnc2cc1O[C@@H]1CC[C@H](O)C1)c1csc2cncnc12.
What is the InChIKey of N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XPMRQKGHVCXNDM-UONOGXRCSA-N. The full InChI is InChI=1S/C21H18N4O3S/c26-13-3-4-14(7-13)28-18-8-16-12(2-1-5-23-16)6-17(18)25-21(27)15-10-29-19-9-22-11-24-20(15)19/h1-2,5-6,8-11,13-14,26H,3-4,7H2,(H,25,27)/t13-,14+/m0/s1.
What are the key properties of N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(1R,3S)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 58056151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).