methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate

C31H35N5O2S — CID 70351567

IUPACmethyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)cc1C1=C(C2CCC(C)CC2)CN(C)CC1
InChIInChI=1S/C31H35N5O2S/c1-19-4-6-20(7-5-19)25-18-35(2)15-13-23(25)24-16-27(39-30(24)31(37)38-3)22-10-8-21(9-11-22)26-17-29-33-14-12-28(32)36(29)34-26/h8-12,14,16-17,19-20H,4-7,13,15,18,32H2,1-3H3
InChIKeyMWOBWGONHRDQSI-UHFFFAOYSA-N
MW541.72 g/mol
LogP6.41
Rot. Bonds5

About methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate

methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (PubChem CID 70351567) has the molecular formula C31H35N5O2S and a molecular weight of 541.72 g/mol. Its IUPAC name is methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
PubChem CID70351567
Molecular FormulaC31H35N5O2S
Molecular Weight541.72 g/mol
Exact Mass541.25
IUPAC Namemethyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)cc1C1=C(C2CCC(C)CC2)CN(C)CC1
InChIInChI=1S/C31H35N5O2S/c1-19-4-6-20(7-5-19)25-18-35(2)15-13-23(25)24-16-27(39-30(24)31(37)38-3)22-10-8-21(9-11-22)26-17-29-33-14-12-28(32)36(29)34-26/h8-12,14,16-17,19-20H,4-7,13,15,18,32H2,1-3H3
InChIKeyMWOBWGONHRDQSI-UHFFFAOYSA-N
XLogP6.41
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate (CID 70351567) is methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)cc1C1=C(C2CCC(C)CC2)CN(C)CC1.
What is the InChIKey of methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
The InChIKey is MWOBWGONHRDQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2S/c1-19-4-6-20(7-5-19)25-18-35(2)15-13-23(25)24-16-27(39-30(24)31(37)38-3)22-10-8-21(9-11-22)26-17-29-33-14-12-28(32)36(29)34-26/h8-12,14,16-17,19-20H,4-7,13,15,18,32H2,1-3H3.
What are the key properties of methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate?
methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate has a molecular weight of 541.72 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 70351567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).