N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide

C27H29N7OS — CID 52931892

IUPACN-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)NC6CC6)c5)c4n3)cn2)CC1
InChIInChI=1S/C27H29N7OS/c1-2-33-10-12-34(13-11-33)24-9-8-21(15-28-24)31-27-29-16-23-25(32-27)22(17-36-23)18-4-3-5-19(14-18)26(35)30-20-6-7-20/h3-5,8-9,14-17,20H,2,6-7,10-13H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyCDCVLIZNVCQXRE-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.53
Rot. Bonds7

About N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide

N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide (PubChem CID 52931892) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide
PubChem CID52931892
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC NameN-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)NC6CC6)c5)c4n3)cn2)CC1
InChIInChI=1S/C27H29N7OS/c1-2-33-10-12-34(13-11-33)24-9-8-21(15-28-24)31-27-29-16-23-25(32-27)22(17-36-23)18-4-3-5-19(14-18)26(35)30-20-6-7-20/h3-5,8-9,14-17,20H,2,6-7,10-13H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyCDCVLIZNVCQXRE-UHFFFAOYSA-N
XLogP4.53
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide (CID 52931892) is N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)NC6CC6)c5)c4n3)cn2)CC1.
What is the InChIKey of N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide?
The InChIKey is CDCVLIZNVCQXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-2-33-10-12-34(13-11-33)24-9-8-21(15-28-24)31-27-29-16-23-25(32-27)22(17-36-23)18-4-3-5-19(14-18)26(35)30-20-6-7-20/h3-5,8-9,14-17,20H,2,6-7,10-13H2,1H3,(H,30,35)(H,29,31,32).
What are the key properties of N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide?
N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide has a molecular weight of 499.64 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 52931892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).