2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol

C24H26ClN7O — CID 52938005

IUPAC2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2nc1N1CCN(CCO)CC1
InChIInChI=1S/C24H26ClN7O/c1-16(29-23-22-20(27-15-28-23)6-3-7-26-22)18-14-17-4-2-5-19(25)21(17)30-24(18)32-10-8-31(9-11-32)12-13-33/h2-7,14-16,33H,8-13H2,1H3,(H,27,28,29)/t16-/m0/s1
InChIKeyKNFBEDSMELQWQB-INIZCTEOSA-N
MW463.97 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol

2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol (PubChem CID 52938005) has the molecular formula C24H26ClN7O and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol
PubChem CID52938005
Molecular FormulaC24H26ClN7O
Molecular Weight463.97 g/mol
Exact Mass463.19
IUPAC Name2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2nc1N1CCN(CCO)CC1
InChIInChI=1S/C24H26ClN7O/c1-16(29-23-22-20(27-15-28-23)6-3-7-26-22)18-14-17-4-2-5-19(25)21(17)30-24(18)32-10-8-31(9-11-32)12-13-33/h2-7,14-16,33H,8-13H2,1H3,(H,27,28,29)/t16-/m0/s1
InChIKeyKNFBEDSMELQWQB-INIZCTEOSA-N
XLogP3.51
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[8-chloro-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol
CID 71183450
1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol
CID 46871540
2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid
CID 118893593
1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 52939252
1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one
CID 90300928
1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid
CID 52938497
N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide
CID 52939250
[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
CID 46898185
1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
CID 91664415
N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
CID 69097715
2-[4-[7-(1-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]ethanol
CID 67301551
1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
CID 46899087

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol (CID 52938005) is 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol is C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2nc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is KNFBEDSMELQWQB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26ClN7O/c1-16(29-23-22-20(27-15-28-23)6-3-7-26-22)18-14-17-4-2-5-19(25)21(17)30-24(18)32-10-8-31(9-11-32)12-13-33/h2-7,14-16,33H,8-13H2,1H3,(H,27,28,29)/t16-/m0/s1.
What are the key properties of 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol?
2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 463.97 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 52938005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).