CID 167642033

C26H49F3N8O — CID 167642033

IUPAC—
SMILESCc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3cncc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C26H29F3N8O.10H2/c1-15-14-38-10-9-36(15)22-11-20(33-25(34-22)19-12-31-13-21-18(19)5-8-32-21)23-16(2)37(17-3-6-30-7-4-17)35-24(23)26(27,28)29;;;;;;;;;;/h5,8,11-13,15,17,30,32H,3-4,6-7,9-10,14H2,1-2H3;10*1H/t15-;;;;;;;;;;/m1........../s1/i;10*1+1D
InChIKeyPHJMERIHYYWPBD-QXTLLHNFSA-N
MW566.85 g/mol
LogP6.82
Rot. Bonds4

About CID 167642033

CID 167642033 (PubChem CID 167642033) has the molecular formula C26H49F3N8O and a molecular weight of 566.85 g/mol.

Molecular Properties

Compound NameCID 167642033
PubChem CID167642033
Molecular FormulaC26H49F3N8O
Molecular Weight566.85 g/mol
Exact Mass566.52
IUPAC Name—
SMILESCc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3cncc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C26H29F3N8O.10H2/c1-15-14-38-10-9-36(15)22-11-20(33-25(34-22)19-12-31-13-21-18(19)5-8-32-21)23-16(2)37(17-3-6-30-7-4-17)35-24(23)26(27,28)29;;;;;;;;;;/h5,8,11-13,15,17,30,32H,3-4,6-7,9-10,14H2,1-2H3;10*1H/t15-;;;;;;;;;;/m1........../s1/i;10*1+1D
InChIKeyPHJMERIHYYWPBD-QXTLLHNFSA-N
XLogP6.82
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-amine
CID 137417744
(3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)
CID 167689756
(3R)-4-[6-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167555090
(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376249
tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376183
(3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 155376248
CID 167549288
CID 167549288
(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
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
(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-[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
(3R)-3-methyl-4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)-7-(1,3,5-trimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 164581419

Frequently Asked Questions

What is the IUPAC name of CID 167642033?
The IUPAC name of CID 167642033 (CID 167642033) is not available.
What is the SMILES notation for CID 167642033?
The canonical SMILES for CID 167642033 is Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3cncc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 167642033?
The InChIKey is PHJMERIHYYWPBD-QXTLLHNFSA-N. The full InChI is InChI=1S/C26H29F3N8O.10H2/c1-15-14-38-10-9-36(15)22-11-20(33-25(34-22)19-12-31-13-21-18(19)5-8-32-21)23-16(2)37(17-3-6-30-7-4-17)35-24(23)26(27,28)29;;;;;;;;;;/h5,8,11-13,15,17,30,32H,3-4,6-7,9-10,14H2,1-2H3;10*1H/t15-;;;;;;;;;;/m1........../s1/i;10*1+1D.
What are the key properties of CID 167642033?
CID 167642033 has a molecular weight of 566.85 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167642033 is sourced from PubChem (CID 167642033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).