N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

C25H23F2N5O4 — CID 25195729

IUPACN-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(CC(=O)NC(CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)on1
InChIInChI=1S/C25H23F2N5O4/c1-15-10-21(36-32-15)11-23(34)31-22(14-33)17-2-6-19(7-3-17)30-25-28-12-18(13-29-25)16-4-8-20(9-5-16)35-24(26)27/h2-10,12-13,22,24,33H,11,14H2,1H3,(H,31,34)(H,28,29,30)
InChIKeyXTAMKXABYGCQKC-UHFFFAOYSA-N
MW495.49 g/mol
LogP4.18
Rot. Bonds10

About N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 25195729) has the molecular formula C25H23F2N5O4 and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
PubChem CID25195729
Molecular FormulaC25H23F2N5O4
Molecular Weight495.49 g/mol
Exact Mass495.17
IUPAC NameN-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(CC(=O)NC(CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)on1
InChIInChI=1S/C25H23F2N5O4/c1-15-10-21(36-32-15)11-23(34)31-22(14-33)17-2-6-19(7-3-17)30-25-28-12-18(13-29-25)16-4-8-20(9-5-16)35-24(26)27/h2-10,12-13,22,24,33H,11,14H2,1H3,(H,31,34)(H,28,29,30)
InChIKeyXTAMKXABYGCQKC-UHFFFAOYSA-N
XLogP4.18
TPSA122.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The IUPAC name of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 25195729) is N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is Cc1cc(CC(=O)NC(CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)on1.
What is the InChIKey of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is XTAMKXABYGCQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4/c1-15-10-21(36-32-15)11-23(34)31-22(14-33)17-2-6-19(7-3-17)30-25-28-12-18(13-29-25)16-4-8-20(9-5-16)35-24(26)27/h2-10,12-13,22,24,33H,11,14H2,1H3,(H,31,34)(H,28,29,30).
What are the key properties of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 495.49 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 25195729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).