trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H27N7O4 — CID 166513513

IUPACtrans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1Nc1nccc(OCC2CC2)n1
InChIInChI=1S/C23H27N7O4/c1-30-21(27-23-24-10-9-19(26-23)33-13-14-5-6-14)20(28-29-30)18-8-7-17(12-25-18)34-16-4-2-3-15(11-16)22(31)32/h7-10,12,14-16H,2-6,11,13H2,1H3,(H,31,32)(H,24,26,27)/t15-,16-/m0/s1
InChIKeyXWGVZLWHOHWMQG-HOTGVXAUSA-N
MW465.51 g/mol
LogP3.22
Rot. Bonds9

About trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 166513513) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID166513513
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1Nc1nccc(OCC2CC2)n1
InChIInChI=1S/C23H27N7O4/c1-30-21(27-23-24-10-9-19(26-23)33-13-14-5-6-14)20(28-29-30)18-8-7-17(12-25-18)34-16-4-2-3-15(11-16)22(31)32/h7-10,12,14-16H,2-6,11,13H2,1H3,(H,31,32)(H,24,26,27)/t15-,16-/m0/s1
InChIKeyXWGVZLWHOHWMQG-HOTGVXAUSA-N
XLogP3.22
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 166513513) is trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1Nc1nccc(OCC2CC2)n1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is XWGVZLWHOHWMQG-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-30-21(27-23-24-10-9-19(26-23)33-13-14-5-6-14)20(28-29-30)18-8-7-17(12-25-18)34-16-4-2-3-15(11-16)22(31)32/h7-10,12,14-16H,2-6,11,13H2,1H3,(H,31,32)(H,24,26,27)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[[4-(cyclopropylmethoxy)pyrimidin-2-yl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166513513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).