4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C24H30N6O3 — CID 20579089

IUPAC4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCC[C@H]1CN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CCN1
InChIInChI=1S/C24H30N6O3/c1-5-17-15-30(11-10-25-17)22-7-6-16(14-27-22)19-8-9-26-24(29-19)28-18-12-20(31-2)23(33-4)21(13-18)32-3/h6-9,12-14,17,25H,5,10-11,15H2,1-4H3,(H,26,28,29)/t17-/m0/s1
InChIKeyYTOUFEQLXOWLSL-KRWDZBQOSA-N
MW450.54 g/mol
LogP3.50
Rot. Bonds8

About 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 20579089) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID20579089
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCC[C@H]1CN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CCN1
InChIInChI=1S/C24H30N6O3/c1-5-17-15-30(11-10-25-17)22-7-6-16(14-27-22)19-8-9-26-24(29-19)28-18-12-20(31-2)23(33-4)21(13-18)32-3/h6-9,12-14,17,25H,5,10-11,15H2,1-4H3,(H,26,28,29)/t17-/m0/s1
InChIKeyYTOUFEQLXOWLSL-KRWDZBQOSA-N
XLogP3.50
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 20579089) is 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is CC[C@H]1CN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CCN1.
What is the InChIKey of 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is YTOUFEQLXOWLSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-5-17-15-30(11-10-25-17)22-7-6-16(14-27-22)19-8-9-26-24(29-19)28-18-12-20(31-2)23(33-4)21(13-18)32-3/h6-9,12-14,17,25H,5,10-11,15H2,1-4H3,(H,26,28,29)/t17-/m0/s1.
What are the key properties of 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 450.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3S)-3-ethylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 20579089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).