2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol

C21H25F2N7O — CID 142748515

IUPAC2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol
SMILESNC1CCC(Nc2nc(Nc3cc(F)cc(F)c3)ncc2-c2cnn(CCO)c2)CC1
InChIInChI=1S/C21H25F2N7O/c22-14-7-15(23)9-18(8-14)28-21-25-11-19(13-10-26-30(12-13)5-6-31)20(29-21)27-17-3-1-16(24)2-4-17/h7-12,16-17,31H,1-6,24H2,(H2,25,27,28,29)
InChIKeyYOXIVEDZDMDJSA-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol

2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol (PubChem CID 142748515) has the molecular formula C21H25F2N7O and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol
PubChem CID142748515
Molecular FormulaC21H25F2N7O
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol
SMILESNC1CCC(Nc2nc(Nc3cc(F)cc(F)c3)ncc2-c2cnn(CCO)c2)CC1
InChIInChI=1S/C21H25F2N7O/c22-14-7-15(23)9-18(8-14)28-21-25-11-19(13-10-26-30(12-13)5-6-31)20(29-21)27-17-3-1-16(24)2-4-17/h7-12,16-17,31H,1-6,24H2,(H2,25,27,28,29)
InChIKeyYOXIVEDZDMDJSA-UHFFFAOYSA-N
XLogP3.04
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol (CID 142748515) is 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol is NC1CCC(Nc2nc(Nc3cc(F)cc(F)c3)ncc2-c2cnn(CCO)c2)CC1.
What is the InChIKey of 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol?
The InChIKey is YOXIVEDZDMDJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O/c22-14-7-15(23)9-18(8-14)28-21-25-11-19(13-10-26-30(12-13)5-6-31)20(29-21)27-17-3-1-16(24)2-4-17/h7-12,16-17,31H,1-6,24H2,(H2,25,27,28,29).
What are the key properties of 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol?
2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol has a molecular weight of 429.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-aminocyclohexyl)amino]-2-(3,5-difluoroanilino)pyrimidin-5-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 142748515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).