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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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).