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

C26H31N5OS — CID 146197468

IUPACN-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine
SMILESCCCOc1cc2c(NC(C)c3ccc(-c4ccccc4CN(C)C)s3)nc(C)nc2cn1
InChIInChI=1S/C26H31N5OS/c1-6-13-32-25-14-21-22(15-27-25)29-18(3)30-26(21)28-17(2)23-11-12-24(33-23)20-10-8-7-9-19(20)16-31(4)5/h7-12,14-15,17H,6,13,16H2,1-5H3,(H,28,29,30)
InChIKeyOYXKTCOUEOXERD-UHFFFAOYSA-N
MW461.64 g/mol
LogP6.09
Rot. Bonds9

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

N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146197468) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine
PubChem CID146197468
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC NameN-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine
SMILESCCCOc1cc2c(NC(C)c3ccc(-c4ccccc4CN(C)C)s3)nc(C)nc2cn1
InChIInChI=1S/C26H31N5OS/c1-6-13-32-25-14-21-22(15-27-25)29-18(3)30-26(21)28-17(2)23-11-12-24(33-23)20-10-8-7-9-19(20)16-31(4)5/h7-12,14-15,17H,6,13,16H2,1-5H3,(H,28,29,30)
InChIKeyOYXKTCOUEOXERD-UHFFFAOYSA-N
XLogP6.09
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine (CID 146197468) is N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[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-propoxypyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine is CCCOc1cc2c(NC(C)c3ccc(-c4ccccc4CN(C)C)s3)nc(C)nc2cn1.
What is the InChIKey of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is OYXKTCOUEOXERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-6-13-32-25-14-21-22(15-27-25)29-18(3)30-26(21)28-17(2)23-11-12-24(33-23)20-10-8-7-9-19(20)16-31(4)5/h7-12,14-15,17H,6,13,16H2,1-5H3,(H,28,29,30).
What are the key properties of N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine?
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 461.64 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-propoxypyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146197468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).