N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine

C33H38N8S — CID 146212989

IUPACN-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCN(Cc4cccnc4)CC3)ncc2n1
InChIInChI=1S/C33H38N8S/c1-23(30-11-12-31(42-30)27-10-6-5-9-26(27)22-39(3)4)36-33-28-18-32(35-20-29(28)37-24(2)38-33)41-16-14-40(15-17-41)21-25-8-7-13-34-19-25/h5-13,18-20,23H,14-17,21-22H2,1-4H3,(H,36,37,38)
InChIKeyFMINKASOYJNCMS-UHFFFAOYSA-N
MW578.79 g/mol
LogP6.01
Rot. Bonds9

About N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146212989) has the molecular formula C33H38N8S and a molecular weight of 578.79 g/mol. Its IUPAC name is N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID146212989
Molecular FormulaC33H38N8S
Molecular Weight578.79 g/mol
Exact Mass578.29
IUPAC NameN-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCN(Cc4cccnc4)CC3)ncc2n1
InChIInChI=1S/C33H38N8S/c1-23(30-11-12-31(42-30)27-10-6-5-9-26(27)22-39(3)4)36-33-28-18-32(35-20-29(28)37-24(2)38-33)41-16-14-40(15-17-41)21-25-8-7-13-34-19-25/h5-13,18-20,23H,14-17,21-22H2,1-4H3,(H,36,37,38)
InChIKeyFMINKASOYJNCMS-UHFFFAOYSA-N
XLogP6.01
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-piperidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 145975282
N-methyl-2-pyridin-3-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 2475524
2-(Pyridin-3-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 2474854
N1-(7-(thiophen-2-yl)-1,6-naphthyridin-5-yl)propane-1,3-diamine
CID 10286183
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 21362604
N,N-dimethyl-1-((2-(3-methylisoquinolin-4-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperidin-4-amine
CID 49832773
2-[3-(2-methyl-3-pyridinyl)phenyl]-N-(pyridin-4-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine
CID 58578167
7-(5-methylthiophen-2-yl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 66556371
N2-(4-Aminocyclohexyl)-9-cyclopentyl-N6-((6-(thiophen-2-yl)pyridin-3-yl)methyl)-9H-purine-2,6-diamine
CID 71817796
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-(6-thiophen-3-yl-pyridin-3-ylmethyl)-9H-purine-2,6-diamine
CID 71817797
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494035
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494043

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 146212989) is N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine is Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCN(Cc4cccnc4)CC3)ncc2n1.
What is the InChIKey of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is FMINKASOYJNCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8S/c1-23(30-11-12-31(42-30)27-10-6-5-9-26(27)22-39(3)4)36-33-28-18-32(35-20-29(28)37-24(2)38-33)41-16-14-40(15-17-41)21-25-8-7-13-34-19-25/h5-13,18-20,23H,14-17,21-22H2,1-4H3,(H,36,37,38).
What are the key properties of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine?
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 578.79 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146212989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).