(2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

C26H23ClN6O3 — CID 171399163

IUPAC(2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccnc3cnc(OC4(C)CC4)nc23)[nH]c2c1C(=O)N[C@H]1C[C@@H]21
InChIInChI=1S/C26H23ClN6O3/c1-26(7-8-26)36-25-29-11-17-19(33-25)12(6-9-28-17)21-22(30-15-5-3-4-14(27)23(15)35-2)18-20(32-21)13-10-16(13)31-24(18)34/h3-6,9,11,13,16,30,32H,7-8,10H2,1-2H3,(H,31,34)/t13-,16+/m1/s1
InChIKeyDZQCGMRGACSTAV-CJNGLKHVSA-N
MW502.96 g/mol
LogP4.96
Rot. Bonds6

About (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

(2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (PubChem CID 171399163) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.

Molecular Properties

Compound Name(2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
PubChem CID171399163
Molecular FormulaC26H23ClN6O3
Molecular Weight502.96 g/mol
Exact Mass502.15
IUPAC Name(2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
SMILESCOc1c(Cl)cccc1Nc1c(-c2ccnc3cnc(OC4(C)CC4)nc23)[nH]c2c1C(=O)N[C@H]1C[C@@H]21
InChIInChI=1S/C26H23ClN6O3/c1-26(7-8-26)36-25-29-11-17-19(33-25)12(6-9-28-17)21-22(30-15-5-3-4-14(27)23(15)35-2)18-20(32-21)13-10-16(13)31-24(18)34/h3-6,9,11,13,16,30,32H,7-8,10H2,1-2H3,(H,31,34)/t13-,16+/m1/s1
InChIKeyDZQCGMRGACSTAV-CJNGLKHVSA-N
XLogP4.96
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one with MolForge

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Related Compounds

(2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398952
8-(3-chloro-2-methylanilino)-9-(6-methoxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398920
(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398606
3-(3-chloro-2-methoxyanilino)-2-[6-(1-methylcyclopropyl)oxy-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydroindol-4-one
CID 169185627
8-(3-chloro-2-methoxyanilino)-9-[3-(2-methoxypropoxy)-4-pyridinyl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 167052451
8-(3-chloro-2-methylanilino)-9-[6-(cyclopropylmethoxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171399197
(2R,4S)-8-(3-chloro-2-methylanilino)-9-[6-(cyclopropylmethoxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398630
(2S,4R)-8-(2-ethyl-3-fluoroanilino)-9-(6-methoxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398831
3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398654
3-(3-chloro-2-methoxyanilino)-2-(6-ethoxy-1,5-naphthyridin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 171398772
8-(3-fluoro-2-methylanilino)-9-(6-propan-2-yloxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398765
3-(2,3-dichloroanilino)-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250281

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The IUPAC name of (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (CID 171399163) is (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.
What is the SMILES notation for (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The canonical SMILES for (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is COc1c(Cl)cccc1Nc1c(-c2ccnc3cnc(OC4(C)CC4)nc23)[nH]c2c1C(=O)N[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The InChIKey is DZQCGMRGACSTAV-CJNGLKHVSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c1-26(7-8-26)36-25-29-11-17-19(33-25)12(6-9-28-17)21-22(30-15-5-3-4-14(27)23(15)35-2)18-20(32-21)13-10-16(13)31-24(18)34/h3-6,9,11,13,16,30,32H,7-8,10H2,1-2H3,(H,31,34)/t13-,16+/m1/s1.
What are the key properties of (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
(2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one has a molecular weight of 502.96 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is sourced from PubChem (CID 171399163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).