1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile

C22H19ClFN7 — CID 166539115

About 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile

1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile (PubChem CID 166539115) has the molecular formula C22H19ClFN7 and a molecular weight of 435.89 g/mol. Its IUPAC name is 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile
• PubChem CID: 166539115
• Molecular Formula: C22H19ClFN7
• Molecular Weight: 435.89 g/mol
• Exact Mass: 435.14
• IUPAC Name: 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(c2ccc(Nc3ncnc4ccc(N5C[C@@H]6C[C@H]5CN6)nc34)c(F)c2Cl)CC1
• InChI: InChI=1S/C22H19ClFN7/c23-18-14(22(10-25)5-6-22)1-2-15(19(18)24)29-21-20-16(27-11-28-21)3-4-17(30-20)31-9-12-7-13(31)8-26-12/h1-4,11-13,26H,5-9H2,(H,27,28,29)/t12-,13-/m0/s1
• InChIKey: JYMJUQUJPCSYFK-STQMWFEESA-N
• XLogP: 3.67
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.89
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile (CID 166539115) is 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(Nc3ncnc4ccc(N5C[C@@H]6C[C@H]5CN6)nc34)c(F)c2Cl)CC1.

What is the InChIKey of 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile?

The InChIKey is JYMJUQUJPCSYFK-STQMWFEESA-N. The full InChI is InChI=1S/C22H19ClFN7/c23-18-14(22(10-25)5-6-22)1-2-15(19(18)24)29-21-20-16(27-11-28-21)3-4-17(30-20)31-9-12-7-13(31)8-26-12/h1-4,11-13,26H,5-9H2,(H,27,28,29)/t12-,13-/m0/s1.

What are the key properties of 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile?

1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile has a molecular weight of 435.89 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 166539115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).