N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide

C29H27N7O2S — CID 87270620

IUPACN-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
SMILESNc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C29H27N7O2S/c30-28-36-25(20-9-5-10-21(15-20)33-27(37)18-6-2-1-3-7-18)26(39-28)23-12-13-32-29(35-23)34-22-11-4-8-19(14-22)24-16-31-17-38-24/h4-5,8-18H,1-3,6-7H2,(H2,30,36)(H,33,37)(H,32,34,35)
InChIKeyYIKZGGVDHCQELR-UHFFFAOYSA-N
MW537.65 g/mol
LogP6.77
Rot. Bonds7

About N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide

N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide (PubChem CID 87270620) has the molecular formula C29H27N7O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
PubChem CID87270620
Molecular FormulaC29H27N7O2S
Molecular Weight537.65 g/mol
Exact Mass537.19
IUPAC NameN-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
SMILESNc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C29H27N7O2S/c30-28-36-25(20-9-5-10-21(15-20)33-27(37)18-6-2-1-3-7-18)26(39-28)23-12-13-32-29(35-23)34-22-11-4-8-19(14-22)24-16-31-17-38-24/h4-5,8-18H,1-3,6-7H2,(H2,30,36)(H,33,37)(H,32,34,35)
InChIKeyYIKZGGVDHCQELR-UHFFFAOYSA-N
XLogP6.77
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide (CID 87270620) is N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide is Nc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1.
What is the InChIKey of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide?
The InChIKey is YIKZGGVDHCQELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S/c30-28-36-25(20-9-5-10-21(15-20)33-27(37)18-6-2-1-3-7-18)26(39-28)23-12-13-32-29(35-23)34-22-11-4-8-19(14-22)24-16-31-17-38-24/h4-5,8-18H,1-3,6-7H2,(H2,30,36)(H,33,37)(H,32,34,35).
What are the key properties of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide?
N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 537.65 g/mol, XLogP of 6.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 87270620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).