methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate

C25H26Cl2N6O3 — CID 156900489

About methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate

methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate (PubChem CID 156900489) has the molecular formula C25H26Cl2N6O3 and a molecular weight of 529.43 g/mol. Its IUPAC name is methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate
• PubChem CID: 156900489
• Molecular Formula: C25H26Cl2N6O3
• Molecular Weight: 529.43 g/mol
• Exact Mass: 528.14
• IUPAC Name: methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate
• SMILES: COC(=O)Cc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccnc(N[C@H]3CCCN(C(=O)C4CC4)C3)n2)n1
• InChI: InChI=1S/C25H26Cl2N6O3/c1-36-23(34)13-18-12-21(16-6-7-19(26)20(27)11-16)33(31-18)22-8-9-28-25(30-22)29-17-3-2-10-32(14-17)24(35)15-4-5-15/h6-9,11-12,15,17H,2-5,10,13-14H2,1H3,(H,28,29,30)/t17-/m0/s1
• InChIKey: DJSJXXKPEQEJHS-KRWDZBQOSA-N
• XLogP: 4.16
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate?

The IUPAC name of methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate (CID 156900489) is methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate?

The canonical SMILES for methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate is COC(=O)Cc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccnc(N[C@H]3CCCN(C(=O)C4CC4)C3)n2)n1.

What is the InChIKey of methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate?

The InChIKey is DJSJXXKPEQEJHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26Cl2N6O3/c1-36-23(34)13-18-12-21(16-6-7-19(26)20(27)11-16)33(31-18)22-8-9-28-25(30-22)29-17-3-2-10-32(14-17)24(35)15-4-5-15/h6-9,11-12,15,17H,2-5,10,13-14H2,1H3,(H,28,29,30)/t17-/m0/s1.

What are the key properties of methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate?

methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate has a molecular weight of 529.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate is sourced from PubChem (CID 156900489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).