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

C22H23ClN6O — CID 46871540

IUPAC1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2nc1NCC(C)(C)O
InChIInChI=1S/C22H23ClN6O/c1-13(28-21-19-17(26-12-27-21)8-5-9-24-19)15-10-14-6-4-7-16(23)18(14)29-20(15)25-11-22(2,3)30/h4-10,12-13,30H,11H2,1-3H3,(H,25,29)(H,26,27,28)/t13-/m0/s1
InChIKeyLQZGNDMJUWKSOC-ZDUSSCGKSA-N
MW422.92 g/mol
LogP4.58
Rot. Bonds6

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

1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 46871540) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol
PubChem CID46871540
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2nc1NCC(C)(C)O
InChIInChI=1S/C22H23ClN6O/c1-13(28-21-19-17(26-12-27-21)8-5-9-24-19)15-10-14-6-4-7-16(23)18(14)29-20(15)25-11-22(2,3)30/h4-10,12-13,30H,11H2,1-3H3,(H,25,29)(H,26,27,28)/t13-/m0/s1
InChIKeyLQZGNDMJUWKSOC-ZDUSSCGKSA-N
XLogP4.58
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol (CID 46871540) is 1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol is C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2nc1NCC(C)(C)O.
What is the InChIKey of 1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is LQZGNDMJUWKSOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-13(28-21-19-17(26-12-27-21)8-5-9-24-19)15-10-14-6-4-7-16(23)18(14)29-20(15)25-11-22(2,3)30/h4-10,12-13,30H,11H2,1-3H3,(H,25,29)(H,26,27,28)/t13-/m0/s1.
What are the key properties of 1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol?
1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 422.92 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 46871540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).