CID 167549288

C27H86FN7O — CID 167549288

IUPAC—
SMILESCc1nn(C[C@H]2CCCN2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(F)cc3[nH]ccc23)n1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C27H32FN7O.27H2/c1-16-15-36-10-9-34(16)25-13-24(26-17(2)33-35(18(26)3)14-20-5-4-7-29-20)31-27(32-25)22-11-19(28)12-23-21(22)6-8-30-23;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6,8,11-13,16,20,29-30H,4-5,7,9-10,14-15H2,1-3H3;27*1H/t16-,20-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1.........................../s1/i;26*1+1D;1+1
InChIKeyCEXINOBSDFTKGQ-ZTMNFVLNSA-N
MW597.35 g/mol
LogP10.86
Rot. Bonds5

About CID 167549288

CID 167549288 (PubChem CID 167549288) has the molecular formula C27H86FN7O and a molecular weight of 597.35 g/mol.

Molecular Properties

Compound NameCID 167549288
PubChem CID167549288
Molecular FormulaC27H86FN7O
Molecular Weight597.35 g/mol
Exact Mass597.02
IUPAC Name—
SMILESCc1nn(C[C@H]2CCCN2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(F)cc3[nH]ccc23)n1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C27H32FN7O.27H2/c1-16-15-36-10-9-34(16)25-13-24(26-17(2)33-35(18(26)3)14-20-5-4-7-29-20)31-27(32-25)22-11-19(28)12-23-21(22)6-8-30-23;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6,8,11-13,16,20,29-30H,4-5,7,9-10,14-15H2,1-3H3;27*1H/t16-,20-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1.........................../s1/i;26*1+1D;1+1
InChIKeyCEXINOBSDFTKGQ-ZTMNFVLNSA-N
XLogP10.86
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.35
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155376084
(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 168831952
(3R)-4-[6-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376202
2-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 155376228
CID 167642033
CID 167642033
5-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]pyridine-3-carboxamide
CID 168831993
[4-[4-(3,5-dimethyltriazol-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-1H-indol-6-yl]methanol
CID 165437035
methyl 4-[4-(3-cyclopropyl-5-methyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate
CID 139406184
(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167532742
(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376186
4-[6-(1,4-dimethylpyrazol-5-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406033
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406154

Frequently Asked Questions

What is the IUPAC name of CID 167549288?
The IUPAC name of CID 167549288 (CID 167549288) is not available.
What is the SMILES notation for CID 167549288?
The canonical SMILES for CID 167549288 is Cc1nn(C[C@H]2CCCN2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(F)cc3[nH]ccc23)n1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 167549288?
The InChIKey is CEXINOBSDFTKGQ-ZTMNFVLNSA-N. The full InChI is InChI=1S/C27H32FN7O.27H2/c1-16-15-36-10-9-34(16)25-13-24(26-17(2)33-35(18(26)3)14-20-5-4-7-29-20)31-27(32-25)22-11-19(28)12-23-21(22)6-8-30-23;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6,8,11-13,16,20,29-30H,4-5,7,9-10,14-15H2,1-3H3;27*1H/t16-,20-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1.........................../s1/i;26*1+1D;1+1.
What are the key properties of CID 167549288?
CID 167549288 has a molecular weight of 597.35 g/mol, XLogP of 10.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167549288 is sourced from PubChem (CID 167549288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).