N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

C20H25N5O2S — CID 155510607

IUPACN-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESNCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H25N5O2S/c21-8-2-1-3-9-22-10-14-4-6-15(7-5-14)11-23-18(26)16-12-28-20-17(16)19(27)24-13-25-20/h4-7,12-13,22H,1-3,8-11,21H2,(H,23,26)(H,24,25,27)
InChIKeyDNTPIQKBAXPGIZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.13
Rot. Bonds10

About N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 155510607) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID155510607
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESNCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H25N5O2S/c21-8-2-1-3-9-22-10-14-4-6-15(7-5-14)11-23-18(26)16-12-28-20-17(16)19(27)24-13-25-20/h4-7,12-13,22H,1-3,8-11,21H2,(H,23,26)(H,24,25,27)
InChIKeyDNTPIQKBAXPGIZ-UHFFFAOYSA-N
XLogP2.13
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (CID 155510607) is N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is NCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1.
What is the InChIKey of N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DNTPIQKBAXPGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c21-8-2-1-3-9-22-10-14-4-6-15(7-5-14)11-23-18(26)16-12-28-20-17(16)19(27)24-13-25-20/h4-7,12-13,22H,1-3,8-11,21H2,(H,23,26)(H,24,25,27).
What are the key properties of N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 2.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 155510607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).