propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate

C27H36N8O3 — CID 175828939

About propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate

propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate (PubChem CID 175828939) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate
• PubChem CID: 175828939
• Molecular Formula: C27H36N8O3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate
• SMILES: COC1=CC(N(C)CCN(C)C)=C(N)CC1(N)c1ncc(C(=O)OC(C)C)c(-c2cnn3ccccc23)n1
• InChI: InChI=1S/C27H36N8O3/c1-17(2)38-25(36)19-15-30-26(32-24(19)18-16-31-35-10-8-7-9-21(18)35)27(29)14-20(28)22(13-23(27)37-6)34(5)12-11-33(3)4/h7-10,13,15-17H,11-12,14,28-29H2,1-6H3
• InChIKey: UTJZLYLYBSIRDE-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 137.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate (CID 175828939) is propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate is COC1=CC(N(C)CCN(C)C)=C(N)CC1(N)c1ncc(C(=O)OC(C)C)c(-c2cnn3ccccc23)n1.

What is the InChIKey of propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate?

The InChIKey is UTJZLYLYBSIRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-17(2)38-25(36)19-15-30-26(32-24(19)18-16-31-35-10-8-7-9-21(18)35)27(29)14-20(28)22(13-23(27)37-6)34(5)12-11-33(3)4/h7-10,13,15-17H,11-12,14,28-29H2,1-6H3.

What are the key properties of propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate?

propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate has a molecular weight of 520.64 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[1,5-diamino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxycyclohexa-2,4-dien-1-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 175828939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).