6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine

C27H29N7OS — CID 155319692

IUPAC6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1-c1cc2nc(N)nc(N3N=CCC3c3ccccc3)c2s1
InChIInChI=1S/C27H29N7OS/c1-32-12-14-33(15-13-32)19-8-9-20(23(16-19)35-2)24-17-21-25(36-24)26(31-27(28)30-21)34-22(10-11-29-34)18-6-4-3-5-7-18/h3-9,11,16-17,22H,10,12-15H2,1-2H3,(H2,28,30,31)
InChIKeyCWPVPLYYABLBLS-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.64
Rot. Bonds5

About 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine

6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 155319692) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID155319692
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC Name6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1-c1cc2nc(N)nc(N3N=CCC3c3ccccc3)c2s1
InChIInChI=1S/C27H29N7OS/c1-32-12-14-33(15-13-32)19-8-9-20(23(16-19)35-2)24-17-21-25(36-24)26(31-27(28)30-21)34-22(10-11-29-34)18-6-4-3-5-7-18/h3-9,11,16-17,22H,10,12-15H2,1-2H3,(H2,28,30,31)
InChIKeyCWPVPLYYABLBLS-UHFFFAOYSA-N
XLogP4.64
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine (CID 155319692) is 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)ccc1-c1cc2nc(N)nc(N3N=CCC3c3ccccc3)c2s1.
What is the InChIKey of 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is CWPVPLYYABLBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-32-12-14-33(15-13-32)19-8-9-20(23(16-19)35-2)24-17-21-25(36-24)26(31-27(28)30-21)34-22(10-11-29-34)18-6-4-3-5-7-18/h3-9,11,16-17,22H,10,12-15H2,1-2H3,(H2,28,30,31).
What are the key properties of 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 499.64 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 155319692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).