N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine

C24H30N4OS — CID 95781564

IUPACN-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(N(C)C4CCN(C[C@@H]5CCOC5)CC4)c23)cc1
InChIInChI=1S/C24H30N4OS/c1-17-3-5-19(6-4-17)21-15-30-24-22(21)23(25-16-26-24)27(2)20-7-10-28(11-8-20)13-18-9-12-29-14-18/h3-6,15-16,18,20H,7-14H2,1-2H3/t18-/m0/s1
InChIKeyQILBMBYYZROVGJ-SFHVURJKSA-N
MW422.60 g/mol
LogP4.60
Rot. Bonds5

About N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine

N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 95781564) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID95781564
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC NameN-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(N(C)C4CCN(C[C@@H]5CCOC5)CC4)c23)cc1
InChIInChI=1S/C24H30N4OS/c1-17-3-5-19(6-4-17)21-15-30-24-22(21)23(25-16-26-24)27(2)20-7-10-28(11-8-20)13-18-9-12-29-14-18/h3-6,15-16,18,20H,7-14H2,1-2H3/t18-/m0/s1
InChIKeyQILBMBYYZROVGJ-SFHVURJKSA-N
XLogP4.60
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine (CID 95781564) is N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2csc3ncnc(N(C)C4CCN(C[C@@H]5CCOC5)CC4)c23)cc1.
What is the InChIKey of N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is QILBMBYYZROVGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-17-3-5-19(6-4-17)21-15-30-24-22(21)23(25-16-26-24)27(2)20-7-10-28(11-8-20)13-18-9-12-29-14-18/h3-6,15-16,18,20H,7-14H2,1-2H3/t18-/m0/s1.
What are the key properties of N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine?
N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 422.60 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4-methylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 95781564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).