2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H18ClFN10O — CID 170069390

About 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 170069390) has the molecular formula C20H18ClFN10O and a molecular weight of 468.88 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 170069390
• Molecular Formula: C20H18ClFN10O
• Molecular Weight: 468.88 g/mol
• Exact Mass: 468.13
• IUPAC Name: 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: COc1ncc(-c2nc3c(Cl)c(C)nn3cc2[C@H](C)Nc2nc(N)nc(N)c2C#N)cc1F
• InChI: InChI=1S/C20H18ClFN10O/c1-8(27-17-11(5-23)16(24)29-20(25)30-17)12-7-32-18(14(21)9(2)31-32)28-15(12)10-4-13(22)19(33-3)26-6-10/h4,6-8H,1-3H3,(H5,24,25,27,29,30)/t8-/m0/s1
• InChIKey: BKLRPUXHFWACQW-QMMMGPOBSA-N
• XLogP: 2.90
• TPSA: 165.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.88
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 170069390) is 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile is COc1ncc(-c2nc3c(Cl)c(C)nn3cc2[C@H](C)Nc2nc(N)nc(N)c2C#N)cc1F.

What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is BKLRPUXHFWACQW-QMMMGPOBSA-N. The full InChI is InChI=1S/C20H18ClFN10O/c1-8(27-17-11(5-23)16(24)29-20(25)30-17)12-7-32-18(14(21)9(2)31-32)28-15(12)10-4-13(22)19(33-3)26-6-10/h4,6-8H,1-3H3,(H5,24,25,27,29,30)/t8-/m0/s1.

What are the key properties of 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 468.88 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[[(1S)-1-[3-chloro-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170069390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).