2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid

C24H24N6O4 — CID 58367923

IUPAC2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(C(=O)NCC(=O)O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C24H24N6O4/c1-14(2)30-13-17(16-6-8-25-11-20(16)30)18-7-9-26-24(28-18)29-19-10-15(4-5-21(19)34-3)23(33)27-12-22(31)32/h4-11,13-14H,12H2,1-3H3,(H,27,33)(H,31,32)(H,26,28,29)
InChIKeyNQSWEUFKVAGECM-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.64
Rot. Bonds8

About 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid

2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid (PubChem CID 58367923) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid
PubChem CID58367923
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(C(=O)NCC(=O)O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C24H24N6O4/c1-14(2)30-13-17(16-6-8-25-11-20(16)30)18-7-9-26-24(28-18)29-19-10-15(4-5-21(19)34-3)23(33)27-12-22(31)32/h4-11,13-14H,12H2,1-3H3,(H,27,33)(H,31,32)(H,26,28,29)
InChIKeyNQSWEUFKVAGECM-UHFFFAOYSA-N
XLogP3.64
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid (CID 58367923) is 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid is COc1ccc(C(=O)NCC(=O)O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid?
The InChIKey is NQSWEUFKVAGECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-14(2)30-13-17(16-6-8-25-11-20(16)30)18-7-9-26-24(28-18)29-19-10-15(4-5-21(19)34-3)23(33)27-12-22(31)32/h4-11,13-14H,12H2,1-3H3,(H,27,33)(H,31,32)(H,26,28,29).
What are the key properties of 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid?
2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid has a molecular weight of 460.49 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 58367923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).