6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide

C22H20FN7O3 — CID 118196237

IUPAC6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)c4c3cnn4C)cc2)n1)C(N)=O
InChIInChI=1S/C22H20FN7O3/c1-11(20(24)31)27-18-9-16(21(25)32)28-22(29-18)12-3-5-13(6-4-12)33-17-8-7-15(23)19-14(17)10-26-30(19)2/h3-11H,1-2H3,(H2,24,31)(H2,25,32)(H,27,28,29)/t11-/m0/s1
InChIKeyRAWUCHYNMJXRKB-NSHDSACASA-N
MW449.45 g/mol
LogP2.35
Rot. Bonds7

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide (PubChem CID 118196237) has the molecular formula C22H20FN7O3 and a molecular weight of 449.45 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide
PubChem CID118196237
Molecular FormulaC22H20FN7O3
Molecular Weight449.45 g/mol
Exact Mass449.16
IUPAC Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)c4c3cnn4C)cc2)n1)C(N)=O
InChIInChI=1S/C22H20FN7O3/c1-11(20(24)31)27-18-9-16(21(25)32)28-22(29-18)12-3-5-13(6-4-12)33-17-8-7-15(23)19-14(17)10-26-30(19)2/h3-11H,1-2H3,(H2,24,31)(H2,25,32)(H,27,28,29)/t11-/m0/s1
InChIKeyRAWUCHYNMJXRKB-NSHDSACASA-N
XLogP2.35
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide (CID 118196237) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide is C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)c4c3cnn4C)cc2)n1)C(N)=O.
What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide?
The InChIKey is RAWUCHYNMJXRKB-NSHDSACASA-N. The full InChI is InChI=1S/C22H20FN7O3/c1-11(20(24)31)27-18-9-16(21(25)32)28-22(29-18)12-3-5-13(6-4-12)33-17-8-7-15(23)19-14(17)10-26-30(19)2/h3-11H,1-2H3,(H2,24,31)(H2,25,32)(H,27,28,29)/t11-/m0/s1.
What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide?
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(7-fluoro-1-methylindazol-4-yl)oxyphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118196237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).