6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

C30H29N7O2S — CID 42624108

IUPAC6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCOCCN1CCN(c2cc(C(=O)Nc3ccccc3-c3nc4cccnc4s3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H29N7O2S/c1-39-19-18-36-14-16-37(17-15-36)26-20-25(32-27(35-26)21-8-3-2-4-9-21)28(38)33-23-11-6-5-10-22(23)29-34-24-12-7-13-31-30(24)40-29/h2-13,20H,14-19H2,1H3,(H,33,38)
InChIKeyGDUYKYJCUIUMBK-UHFFFAOYSA-N
MW551.68 g/mol
LogP4.84
Rot. Bonds8

About 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 42624108) has the molecular formula C30H29N7O2S and a molecular weight of 551.68 g/mol. Its IUPAC name is 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID42624108
Molecular FormulaC30H29N7O2S
Molecular Weight551.68 g/mol
Exact Mass551.21
IUPAC Name6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCOCCN1CCN(c2cc(C(=O)Nc3ccccc3-c3nc4cccnc4s3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H29N7O2S/c1-39-19-18-36-14-16-37(17-15-36)26-20-25(32-27(35-26)21-8-3-2-4-9-21)28(38)33-23-11-6-5-10-22(23)29-34-24-12-7-13-31-30(24)40-29/h2-13,20H,14-19H2,1H3,(H,33,38)
InChIKeyGDUYKYJCUIUMBK-UHFFFAOYSA-N
XLogP4.84
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 42624108) is 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is COCCN1CCN(c2cc(C(=O)Nc3ccccc3-c3nc4cccnc4s3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is GDUYKYJCUIUMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2S/c1-39-19-18-36-14-16-37(17-15-36)26-20-25(32-27(35-26)21-8-3-2-4-9-21)28(38)33-23-11-6-5-10-22(23)29-34-24-12-7-13-31-30(24)40-29/h2-13,20H,14-19H2,1H3,(H,33,38).
What are the key properties of 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 551.68 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 42624108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).