4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine

C57H64N10O4S2 — CID 87602847

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1-c1ccc(-c2c(C)noc2C)s1.Cc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1-c1ccc(-c2cccc(N3CCOCC3)c2)s1
InChIInChI=1S/C31H35N5O2S.C26H29N5O2S/c1-22-21-33-31(34-25-7-9-27(10-8-25)38-17-13-24-5-3-14-32-24)35-30(22)29-12-11-28(39-29)23-4-2-6-26(20-23)36-15-18-37-19-16-36;1-16-15-28-26(29-20-6-8-21(9-7-20)32-14-12-19-5-4-13-27-19)30-25(16)23-11-10-22(34-23)24-17(2)31-33-18(24)3/h2,4,6-12,20-21,24,32H,3,5,13-19H2,1H3,(H,33,34,35);6-11,15,19,27H,4-5,12-14H2,1-3H3,(H,28,29,30)
InChIKeyCFQSVKNPWLKSGW-UHFFFAOYSA-N
MW1017.34 g/mol
LogP12.33
Rot. Bonds17

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 87602847) has the molecular formula C57H64N10O4S2 and a molecular weight of 1017.34 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine
PubChem CID87602847
Molecular FormulaC57H64N10O4S2
Molecular Weight1017.34 g/mol
Exact Mass1016.46
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1-c1ccc(-c2c(C)noc2C)s1.Cc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1-c1ccc(-c2cccc(N3CCOCC3)c2)s1
InChIInChI=1S/C31H35N5O2S.C26H29N5O2S/c1-22-21-33-31(34-25-7-9-27(10-8-25)38-17-13-24-5-3-14-32-24)35-30(22)29-12-11-28(39-29)23-4-2-6-26(20-23)36-15-18-37-19-16-36;1-16-15-28-26(29-20-6-8-21(9-7-20)32-14-12-19-5-4-13-27-19)30-25(16)23-11-10-22(34-23)24-17(2)31-33-18(24)3/h2,4,6-12,20-21,24,32H,3,5,13-19H2,1H3,(H,33,34,35);6-11,15,19,27H,4-5,12-14H2,1-3H3,(H,28,29,30)
InChIKeyCFQSVKNPWLKSGW-UHFFFAOYSA-N
XLogP12.33
TPSA156.64 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.34
LogP ≤ 512.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine (CID 87602847) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1-c1ccc(-c2c(C)noc2C)s1.Cc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1-c1ccc(-c2cccc(N3CCOCC3)c2)s1.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is CFQSVKNPWLKSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2S.C26H29N5O2S/c1-22-21-33-31(34-25-7-9-27(10-8-25)38-17-13-24-5-3-14-32-24)35-30(22)29-12-11-28(39-29)23-4-2-6-26(20-23)36-15-18-37-19-16-36;1-16-15-28-26(29-20-6-8-21(9-7-20)32-14-12-19-5-4-13-27-19)30-25(16)23-11-10-22(34-23)24-17(2)31-33-18(24)3/h2,4,6-12,20-21,24,32H,3,5,13-19H2,1H3,(H,33,34,35);6-11,15,19,27H,4-5,12-14H2,1-3H3,(H,28,29,30).
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 1017.34 g/mol, XLogP of 12.33, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine;5-methyl-4-[5-(3-morpholin-4-ylphenyl)thiophen-2-yl]-N-[4-(2-pyrrolidin-2-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 87602847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).