N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride

C23H21Cl2FN10O — CID 167608902

About N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride

N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 167608902) has the molecular formula C23H21Cl2FN10O and a molecular weight of 543.39 g/mol. Its IUPAC name is N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 167608902
• Molecular Formula: C23H21Cl2FN10O
• Molecular Weight: 543.39 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride
• SMILES: C[C@@H]1CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4F)c3n2)CCN1.Cl
• InChI: InChI=1S/C23H20ClFN10O.ClH/c1-13-10-34(7-5-26-13)23-27-9-16-21(33-23)22(30-11-28-16)32-15-2-3-17(19(24)20(15)25)36-14-4-6-35-18(8-14)29-12-31-35;/h2-4,6,8-9,11-13,26H,5,7,10H2,1H3,(H,28,30,32);1H/t13-;/m1./s1
• InChIKey: WEWJMAVZGFRKMA-BTQNPOSSSA-N
• XLogP: 4.01
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.39
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride?

The IUPAC name of N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride (CID 167608902) is N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride?

The canonical SMILES for N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride is C[C@@H]1CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4F)c3n2)CCN1.Cl.

What is the InChIKey of N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride?

The InChIKey is WEWJMAVZGFRKMA-BTQNPOSSSA-N. The full InChI is InChI=1S/C23H20ClFN10O.ClH/c1-13-10-34(7-5-26-13)23-27-9-16-21(33-23)22(30-11-28-16)32-15-2-3-17(19(24)20(15)25)36-14-4-6-35-18(8-14)29-12-31-35;/h2-4,6,8-9,11-13,26H,5,7,10H2,1H3,(H,28,30,32);1H/t13-;/m1./s1.

What are the key properties of N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride?

N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 543.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 167608902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).