(3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol

C24H22ClN9O2 — CID 167318655

IUPAC(3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol
SMILESCC1(C)CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C[C@H]1O
InChIInChI=1S/C24H22ClN9O2/c1-24(2)11-33(10-19(24)35)23-26-9-17-21(32-23)22(29-12-27-17)31-14-3-4-18(16(25)7-14)36-15-5-6-34-20(8-15)28-13-30-34/h3-9,12-13,19,35H,10-11H2,1-2H3,(H,27,29,31)/t19-/m1/s1
InChIKeyZADOPMAKLJUYLG-LJQANCHMSA-N
MW503.95 g/mol
LogP3.86
Rot. Bonds5

About (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol

(3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol (PubChem CID 167318655) has the molecular formula C24H22ClN9O2 and a molecular weight of 503.95 g/mol. Its IUPAC name is (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol
PubChem CID167318655
Molecular FormulaC24H22ClN9O2
Molecular Weight503.95 g/mol
Exact Mass503.16
IUPAC Name(3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol
SMILESCC1(C)CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C[C@H]1O
InChIInChI=1S/C24H22ClN9O2/c1-24(2)11-33(10-19(24)35)23-26-9-17-21(32-23)22(29-12-27-17)31-14-3-4-18(16(25)7-14)36-15-5-6-34-20(8-15)28-13-30-34/h3-9,12-13,19,35H,10-11H2,1-2H3,(H,27,29,31)/t19-/m1/s1
InChIKeyZADOPMAKLJUYLG-LJQANCHMSA-N
XLogP3.86
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol with MolForge

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Related Compounds

3-[2-(4-acetylpiperazin-1-yl)ethoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11606101
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-morpholin-4-ylethoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11619972
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11634645
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(3-morpholin-4-ylpropoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11663284
1-(2-{[4-({3-chloro-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol
CID 11684684
5-((4-aminopiperidin-1-yl)methyl)-N-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 11178756
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11518627
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11533556
1-{3-[(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]propyl}piperidin-4-ol
CID 11547991
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-pyrrolidin-1-ylethoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11561779
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 11590799
(4-Benzyloxy-3-chloro-phenyl)-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11625514

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol (CID 167318655) is (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol is CC1(C)CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C[C@H]1O.
What is the InChIKey of (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol?
The InChIKey is ZADOPMAKLJUYLG-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22ClN9O2/c1-24(2)11-33(10-19(24)35)23-26-9-17-21(32-23)22(29-12-27-17)31-14-3-4-18(16(25)7-14)36-15-5-6-34-20(8-15)28-13-30-34/h3-9,12-13,19,35H,10-11H2,1-2H3,(H,27,29,31)/t19-/m1/s1.
What are the key properties of (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol?
(3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol has a molecular weight of 503.95 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 167318655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).