N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide

C27H29BrN6O3S — CID 11467497

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(CCCN)C(C(=O)N(C)C)c2nc3cc(Br)sc3c(=O)n2Cc2ccccc2)cn1
InChIInChI=1S/C27H29BrN6O3S/c1-17-10-11-19(15-30-17)25(35)33(13-7-12-29)22(26(36)32(2)3)24-31-20-14-21(28)38-23(20)27(37)34(24)16-18-8-5-4-6-9-18/h4-6,8-11,14-15,22H,7,12-13,16,29H2,1-3H3
InChIKeyBNSWQYSYARAGPL-UHFFFAOYSA-N
MW597.54 g/mol
LogP3.59
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide

N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide (PubChem CID 11467497) has the molecular formula C27H29BrN6O3S and a molecular weight of 597.54 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide
PubChem CID11467497
Molecular FormulaC27H29BrN6O3S
Molecular Weight597.54 g/mol
Exact Mass596.12
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(CCCN)C(C(=O)N(C)C)c2nc3cc(Br)sc3c(=O)n2Cc2ccccc2)cn1
InChIInChI=1S/C27H29BrN6O3S/c1-17-10-11-19(15-30-17)25(35)33(13-7-12-29)22(26(36)32(2)3)24-31-20-14-21(28)38-23(20)27(37)34(24)16-18-8-5-4-6-9-18/h4-6,8-11,14-15,22H,7,12-13,16,29H2,1-3H3
InChIKeyBNSWQYSYARAGPL-UHFFFAOYSA-N
XLogP3.59
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide (CID 11467497) is N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)N(CCCN)C(C(=O)N(C)C)c2nc3cc(Br)sc3c(=O)n2Cc2ccccc2)cn1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide?
The InChIKey is BNSWQYSYARAGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN6O3S/c1-17-10-11-19(15-30-17)25(35)33(13-7-12-29)22(26(36)32(2)3)24-31-20-14-21(28)38-23(20)27(37)34(24)16-18-8-5-4-6-9-18/h4-6,8-11,14-15,22H,7,12-13,16,29H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 597.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-6-bromo-4-oxothieno[3,2-d]pyrimidin-2-yl)-2-(dimethylamino)-2-oxoethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 11467497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).