Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

C₂₇H₃₆N₁₀O₂ — CID 155512869

About Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 155512869) has the molecular formula C₂₇H₃₆N₁₀O₂ and a molecular weight of 532.65 g/mol. Its IUPAC name is methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
• PubChem CID: 155512869
• Molecular Formula: C₂₇H₃₆N₁₀O₂
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.30
• IUPAC Name: methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(C(C)(C)C#N)nc34)CC2)CC1
• InChI: InChI=1S/C27H36N10O2/c1-27(2,17-28)22-10-9-21-23(33-22)24(34-25(32-21)31-19-15-29-35(3)16-19)30-18-5-7-20(8-6-18)36-11-13-37(14-12-36)26(38)39-4/h9-10,15-16,18,20H,5-8,11-14H2,1-4H3,(H2,30,31,32,34)
• InChIKey: RDIMXZNVTCBJKO-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 137.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?

The IUPAC name of Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate (CID 155512869) is methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate.

What is the SMILES notation for Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?

The canonical SMILES for Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate is COC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(C(C)(C)C#N)nc34)CC2)CC1.

What is the InChIKey of Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?

The InChIKey is RDIMXZNVTCBJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N10O2/c1-27(2,17-28)22-10-9-21-23(33-22)24(34-25(32-21)31-19-15-29-35(3)16-19)30-18-5-7-20(8-6-18)36-11-13-37(14-12-36)26(38)39-4/h9-10,15-16,18,20H,5-8,11-14H2,1-4H3,(H2,30,31,32,34).

What are the key properties of Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate?

Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 532.65 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[4-[[6-(2-cyanopropan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 155512869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155512869 — identifiers, structure, computed properties (public domain)

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