[1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid

C27H30ClN7O4 — CID 174839952

About [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid

[1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid (PubChem CID 174839952) has the molecular formula C27H30ClN7O4 and a molecular weight of 552.04 g/mol. Its IUPAC name is [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid
• PubChem CID: 174839952
• Molecular Formula: C27H30ClN7O4
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.20
• IUPAC Name: [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid
• SMILES: COc1cc(OCC2(N(C(=O)O)C(C)(C)C)CC2)c(N)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
• InChI: InChI=1S/C27H30ClN7O4/c1-26(2,3)35(25(36)37)27(8-9-27)15-39-21-12-22(38-4)19(11-18(21)29)32-24-30-14-17(28)23(33-24)16-13-31-34-10-6-5-7-20(16)34/h5-7,10-14H,8-9,15,29H2,1-4H3,(H,36,37)(H,30,32,33)
• InChIKey: GROBENJOXKXXQS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid?

The IUPAC name of [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid (CID 174839952) is [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid.

What is the SMILES notation for [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid?

The canonical SMILES for [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid is COc1cc(OCC2(N(C(=O)O)C(C)(C)C)CC2)c(N)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1.

What is the InChIKey of [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid?

The InChIKey is GROBENJOXKXXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4/c1-26(2,3)35(25(36)37)27(8-9-27)15-39-21-12-22(38-4)19(11-18(21)29)32-24-30-14-17(28)23(33-24)16-13-31-34-10-6-5-7-20(16)34/h5-7,10-14H,8-9,15,29H2,1-4H3,(H,36,37)(H,30,32,33).

What are the key properties of [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid?

[1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid has a molecular weight of 552.04 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-amino-4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxyphenoxy]methyl]cyclopropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 174839952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).