3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide

C19H24FN5O2 — CID 156753210

IUPAC3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cnc(N)nc1
InChIInChI=1S/C19H24FN5O2/c1-11-14(20)6-13(18(27)25-15-4-2-3-5-17(15)26)7-16(11)22-8-12-9-23-19(21)24-10-12/h6-7,9-10,15,17,22,26H,2-5,8H2,1H3,(H,25,27)(H2,21,23,24)/t15-,17-/m0/s1
InChIKeyXZGXUWIDIUDBTK-RDJZCZTQSA-N
MW373.43 g/mol
LogP2.15
Rot. Bonds5

About 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide

3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide (PubChem CID 156753210) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
PubChem CID156753210
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cnc(N)nc1
InChIInChI=1S/C19H24FN5O2/c1-11-14(20)6-13(18(27)25-15-4-2-3-5-17(15)26)7-16(11)22-8-12-9-23-19(21)24-10-12/h6-7,9-10,15,17,22,26H,2-5,8H2,1H3,(H,25,27)(H2,21,23,24)/t15-,17-/m0/s1
InChIKeyXZGXUWIDIUDBTK-RDJZCZTQSA-N
XLogP2.15
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The IUPAC name of 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide (CID 156753210) is 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide.
What is the SMILES notation for 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The canonical SMILES for 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide is Cc1c(F)cc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cnc(N)nc1.
What is the InChIKey of 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The InChIKey is XZGXUWIDIUDBTK-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-11-14(20)6-13(18(27)25-15-4-2-3-5-17(15)26)7-16(11)22-8-12-9-23-19(21)24-10-12/h6-7,9-10,15,17,22,26H,2-5,8H2,1H3,(H,25,27)(H2,21,23,24)/t15-,17-/m0/s1.
What are the key properties of 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide has a molecular weight of 373.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminopyrimidin-5-yl)methylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 156753210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).