N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide

C28H29N7O2S — CID 67194205

IUPACN-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)c1
InChIInChI=1S/C28H29N7O2S/c1-34(2)10-9-29-27(36)19-6-3-5-18(13-19)25-14-23-26(38-25)16-30-28(32-23)35-11-12-37-24(17-35)20-7-4-8-22-21(20)15-31-33-22/h3-8,13-16,24H,9-12,17H2,1-2H3,(H,29,36)(H,31,33)
InChIKeyHGKWUSYPBHWQCF-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.10
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide

N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide (PubChem CID 67194205) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide
PubChem CID67194205
Molecular FormulaC28H29N7O2S
Molecular Weight527.65 g/mol
Exact Mass527.21
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)c1
InChIInChI=1S/C28H29N7O2S/c1-34(2)10-9-29-27(36)19-6-3-5-18(13-19)25-14-23-26(38-25)16-30-28(32-23)35-11-12-37-24(17-35)20-7-4-8-22-21(20)15-31-33-22/h3-8,13-16,24H,9-12,17H2,1-2H3,(H,29,36)(H,31,33)
InChIKeyHGKWUSYPBHWQCF-UHFFFAOYSA-N
XLogP4.10
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide (CID 67194205) is N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide is CN(C)CCNC(=O)c1cccc(-c2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide?
The InChIKey is HGKWUSYPBHWQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-34(2)10-9-29-27(36)19-6-3-5-18(13-19)25-14-23-26(38-25)16-30-28(32-23)35-11-12-37-24(17-35)20-7-4-8-22-21(20)15-31-33-22/h3-8,13-16,24H,9-12,17H2,1-2H3,(H,29,36)(H,31,33).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide has a molecular weight of 527.65 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 67194205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).