3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H23ClN8O3 — CID 171399022

IUPAC3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1nn(C)cc1Nc1nccc(-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC3)n1
InChIInChI=1S/C23H23ClN8O3/c1-32-11-16(22(31-32)35-3)30-23-26-10-8-14(29-23)18-19(17-13(27-18)7-9-25-21(17)33)28-15-6-4-5-12(24)20(15)34-2/h4-6,8,10-11,27-28H,7,9H2,1-3H3,(H,25,33)(H,26,29,30)
InChIKeyPZFGODGMQPCQGB-UHFFFAOYSA-N
MW494.94 g/mol
LogP3.65
Rot. Bonds7

About 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 171399022) has the molecular formula C23H23ClN8O3 and a molecular weight of 494.94 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID171399022
Molecular FormulaC23H23ClN8O3
Molecular Weight494.94 g/mol
Exact Mass494.16
IUPAC Name3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1nn(C)cc1Nc1nccc(-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC3)n1
InChIInChI=1S/C23H23ClN8O3/c1-32-11-16(22(31-32)35-3)30-23-26-10-8-14(29-23)18-19(17-13(27-18)7-9-25-21(17)33)28-15-6-4-5-12(24)20(15)34-2/h4-6,8,10-11,27-28H,7,9H2,1-3H3,(H,25,33)(H,26,29,30)
InChIKeyPZFGODGMQPCQGB-UHFFFAOYSA-N
XLogP3.65
TPSA131.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 171399022) is 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1nn(C)cc1Nc1nccc(-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC3)n1.
What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is PZFGODGMQPCQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O3/c1-32-11-16(22(31-32)35-3)30-23-26-10-8-14(29-23)18-19(17-13(27-18)7-9-25-21(17)33)28-15-6-4-5-12(24)20(15)34-2/h4-6,8,10-11,27-28H,7,9H2,1-3H3,(H,25,33)(H,26,29,30).
What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 494.94 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 171399022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).