[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone

C27H29N7OS — CID 6615579

IUPAC[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCN(c4ccccn4)CC3)c12
InChIInChI=1S/C27H29N7OS/c1-20-23-25(33-15-13-32(14-16-33)22-9-5-6-10-28-22)29-19-30-26(23)36-24(20)27(35)34-17-11-31(12-18-34)21-7-3-2-4-8-21/h2-10,19H,11-18H2,1H3
InChIKeyOVIBZLIPIVHWMZ-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.68
Rot. Bonds4

About [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone

[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 6615579) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID6615579
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC Name[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCN(c4ccccn4)CC3)c12
InChIInChI=1S/C27H29N7OS/c1-20-23-25(33-15-13-32(14-16-33)22-9-5-6-10-28-22)29-19-30-26(23)36-24(20)27(35)34-17-11-31(12-18-34)21-7-3-2-4-8-21/h2-10,19H,11-18H2,1H3
InChIKeyOVIBZLIPIVHWMZ-UHFFFAOYSA-N
XLogP3.68
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone (CID 6615579) is [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCN(c4ccccn4)CC3)c12.
What is the InChIKey of [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is OVIBZLIPIVHWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-20-23-25(33-15-13-32(14-16-33)22-9-5-6-10-28-22)29-19-30-26(23)36-24(20)27(35)34-17-11-31(12-18-34)21-7-3-2-4-8-21/h2-10,19H,11-18H2,1H3.
What are the key properties of [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone?
[5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 499.64 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 6615579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).