N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

C25H35N5O2S — CID 166381316

IUPACN-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOCC(C)(CNc1ncnc2scc(-c3ccc(OC)cc3)c12)N1CCN(C(C)C)CC1
InChIInChI=1S/C25H35N5O2S/c1-18(2)29-10-12-30(13-11-29)25(3,16-31-4)15-26-23-22-21(14-33-24(22)28-17-27-23)19-6-8-20(32-5)9-7-19/h6-9,14,17-18H,10-13,15-16H2,1-5H3,(H,26,27,28)
InChIKeyHAQFNOZNPQRDSL-UHFFFAOYSA-N
MW469.66 g/mol
LogP4.21
Rot. Bonds9

About N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166381316) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID166381316
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC NameN-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOCC(C)(CNc1ncnc2scc(-c3ccc(OC)cc3)c12)N1CCN(C(C)C)CC1
InChIInChI=1S/C25H35N5O2S/c1-18(2)29-10-12-30(13-11-29)25(3,16-31-4)15-26-23-22-21(14-33-24(22)28-17-27-23)19-6-8-20(32-5)9-7-19/h6-9,14,17-18H,10-13,15-16H2,1-5H3,(H,26,27,28)
InChIKeyHAQFNOZNPQRDSL-UHFFFAOYSA-N
XLogP4.21
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 166381316) is N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is COCC(C)(CNc1ncnc2scc(-c3ccc(OC)cc3)c12)N1CCN(C(C)C)CC1.
What is the InChIKey of N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is HAQFNOZNPQRDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-18(2)29-10-12-30(13-11-29)25(3,16-31-4)15-26-23-22-21(14-33-24(22)28-17-27-23)19-6-8-20(32-5)9-7-19/h6-9,14,17-18H,10-13,15-16H2,1-5H3,(H,26,27,28).
What are the key properties of N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 469.66 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166381316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).