N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C29H28FN7O3 — CID 118162702

IUPACN-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccc(CCN6CCOCC6)cc5)cn4n3)c2)o1
InChIInChI=1S/C29H28FN7O3/c1-18-26(40-19(2)32-18)28(38)33-23-7-8-25(30)24(15-23)27-34-29-31-16-22(17-37(29)35-27)21-5-3-20(4-6-21)9-10-36-11-13-39-14-12-36/h3-8,15-17H,9-14H2,1-2H3,(H,33,38)
InChIKeyKFGNAVPYMJQPTP-UHFFFAOYSA-N
MW541.59 g/mol
LogP4.33
Rot. Bonds7

About N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 118162702) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID118162702
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC NameN-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccc(CCN6CCOCC6)cc5)cn4n3)c2)o1
InChIInChI=1S/C29H28FN7O3/c1-18-26(40-19(2)32-18)28(38)33-23-7-8-25(30)24(15-23)27-34-29-31-16-22(17-37(29)35-27)21-5-3-20(4-6-21)9-10-36-11-13-39-14-12-36/h3-8,15-17H,9-14H2,1-2H3,(H,33,38)
InChIKeyKFGNAVPYMJQPTP-UHFFFAOYSA-N
XLogP4.33
TPSA110.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 118162702) is N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccc(CCN6CCOCC6)cc5)cn4n3)c2)o1.
What is the InChIKey of N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is KFGNAVPYMJQPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-18-26(40-19(2)32-18)28(38)33-23-7-8-25(30)24(15-23)27-34-29-31-16-22(17-37(29)35-27)21-5-3-20(4-6-21)9-10-36-11-13-39-14-12-36/h3-8,15-17H,9-14H2,1-2H3,(H,33,38).
What are the key properties of N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[6-[4-(2-morpholin-4-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 118162702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).