N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine

C27H38N6OS — CID 127035218

IUPACN-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine
SMILESCOCCNc1nc(N2CCC(CN(C)C3CCN(C)C3)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C27H38N6OS/c1-31-13-11-22(18-31)32(2)17-20-9-14-33(15-10-20)25-24-23(21-7-5-4-6-8-21)19-35-26(24)30-27(29-25)28-12-16-34-3/h4-8,19-20,22H,9-18H2,1-3H3,(H,28,29,30)
InChIKeyJSHOFIHAJOXVRN-UHFFFAOYSA-N
MW494.71 g/mol
LogP4.27
Rot. Bonds9

About N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine

N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine (PubChem CID 127035218) has the molecular formula C27H38N6OS and a molecular weight of 494.71 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine
PubChem CID127035218
Molecular FormulaC27H38N6OS
Molecular Weight494.71 g/mol
Exact Mass494.28
IUPAC NameN-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine
SMILESCOCCNc1nc(N2CCC(CN(C)C3CCN(C)C3)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C27H38N6OS/c1-31-13-11-22(18-31)32(2)17-20-9-14-33(15-10-20)25-24-23(21-7-5-4-6-8-21)19-35-26(24)30-27(29-25)28-12-16-34-3/h4-8,19-20,22H,9-18H2,1-3H3,(H,28,29,30)
InChIKeyJSHOFIHAJOXVRN-UHFFFAOYSA-N
XLogP4.27
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine (CID 127035218) is N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine is COCCNc1nc(N2CCC(CN(C)C3CCN(C)C3)CC2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine?
The InChIKey is JSHOFIHAJOXVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6OS/c1-31-13-11-22(18-31)32(2)17-20-9-14-33(15-10-20)25-24-23(21-7-5-4-6-8-21)19-35-26(24)30-27(29-25)28-12-16-34-3/h4-8,19-20,22H,9-18H2,1-3H3,(H,28,29,30).
What are the key properties of N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine?
N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine has a molecular weight of 494.71 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 127035218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).