5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

C14H13Cl2FN8O — CID 50993808

About 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 50993808) has the molecular formula C14H13Cl2FN8O and a molecular weight of 399.22 g/mol. Its IUPAC name is 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
• PubChem CID: 50993808
• Molecular Formula: C14H13Cl2FN8O
• Molecular Weight: 399.22 g/mol
• Exact Mass: 398.06
• IUPAC Name: 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(Cl)c2Cl)[nH]n1
• InChI: InChI=1S/C14H13Cl2FN8O/c1-6(12-18-4-7(17)5-19-12)20-14-22-11(16)10(15)13(23-14)21-8-3-9(26-2)25-24-8/h3-6H,1-2H3,(H3,20,21,22,23,24,25)/t6-/m0/s1
• InChIKey: ARPNVORDLJOATN-LURJTMIESA-N
• XLogP: 3.36
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.22
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (CID 50993808) is 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(Cl)c2Cl)[nH]n1.

What is the InChIKey of 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?

The InChIKey is ARPNVORDLJOATN-LURJTMIESA-N. The full InChI is InChI=1S/C14H13Cl2FN8O/c1-6(12-18-4-7(17)5-19-12)20-14-22-11(16)10(15)13(23-14)21-8-3-9(26-2)25-24-8/h3-6H,1-2H3,(H3,20,21,22,23,24,25)/t6-/m0/s1.

What are the key properties of 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?

5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 399.22 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 50993808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).