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

C23H20ClN9O2 — CID 167318764

IUPAC(3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol
SMILESC[C@H]1CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C[C@@H]1O
InChIInChI=1S/C23H20ClN9O2/c1-13-9-32(10-18(13)34)23-25-8-17-21(31-23)22(28-11-26-17)30-14-2-3-19(16(24)6-14)35-15-4-5-33-20(7-15)27-12-29-33/h2-8,11-13,18,34H,9-10H2,1H3,(H,26,28,30)/t13-,18-/m0/s1
InChIKeyRPKZWPFIHCWQJP-UGSOOPFHSA-N
MW489.93 g/mol
LogP3.47
Rot. Bonds5

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

(3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol (PubChem CID 167318764) has the molecular formula C23H20ClN9O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol
PubChem CID167318764
Molecular FormulaC23H20ClN9O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name(3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol
SMILESC[C@H]1CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C[C@@H]1O
InChIInChI=1S/C23H20ClN9O2/c1-13-9-32(10-18(13)34)23-25-8-17-21(31-23)22(28-11-26-17)30-14-2-3-19(16(24)6-14)35-15-4-5-33-20(7-15)27-12-29-33/h2-8,11-13,18,34H,9-10H2,1H3,(H,26,28,30)/t13-,18-/m0/s1
InChIKeyRPKZWPFIHCWQJP-UGSOOPFHSA-N
XLogP3.47
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-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
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11597061

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol (CID 167318764) is (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol is C[C@H]1CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol?
The InChIKey is RPKZWPFIHCWQJP-UGSOOPFHSA-N. The full InChI is InChI=1S/C23H20ClN9O2/c1-13-9-32(10-18(13)34)23-25-8-17-21(31-23)22(28-11-26-17)30-14-2-3-19(16(24)6-14)35-15-4-5-33-20(7-15)27-12-29-33/h2-8,11-13,18,34H,9-10H2,1H3,(H,26,28,30)/t13-,18-/m0/s1.
What are the key properties of (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol?
(3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol has a molecular weight of 489.93 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-3-ol is sourced from PubChem (CID 167318764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).