3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide

C18H14Cl2FN9O2 — CID 118576281

About 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 118576281) has the molecular formula C18H14Cl2FN9O2 and a molecular weight of 478.28 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 118576281
• Molecular Formula: C18H14Cl2FN9O2
• Molecular Weight: 478.28 g/mol
• Exact Mass: 477.06
• IUPAC Name: 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nc(Cl)c(N)nc1N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1ccn[nH]1
• InChI: InChI=1S/C18H14Cl2FN9O2/c1-6(25-17(31)12-14(22)28-15(23)13(20)26-12)16-27-11-8(21)3-2-7(19)10(11)18(32)30(16)9-4-5-24-29-9/h2-6H,1H3,(H,24,29)(H,25,31)(H4,22,23,28)/t6-/m0/s1
• InChIKey: YRCLRNMDUMJMSG-LURJTMIESA-N
• XLogP: 2.00
• TPSA: 170.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.28
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide (CID 118576281) is 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(Cl)c(N)nc1N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1ccn[nH]1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is YRCLRNMDUMJMSG-LURJTMIESA-N. The full InChI is InChI=1S/C18H14Cl2FN9O2/c1-6(25-17(31)12-14(22)28-15(23)13(20)26-12)16-27-11-8(21)3-2-7(19)10(11)18(32)30(16)9-4-5-24-29-9/h2-6H,1H3,(H,24,29)(H,25,31)(H4,22,23,28)/t6-/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 478.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118576281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).