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

C25H32N6O3 — CID 15550321

IUPAC4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ccc(N4CCN[C@@H](C(C)C)C4)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C25H32N6O3/c1-16(2)20-15-31(11-10-26-20)23-7-6-17(14-28-23)19-8-9-27-25(30-19)29-18-12-21(32-3)24(34-5)22(13-18)33-4/h6-9,12-14,16,20,26H,10-11,15H2,1-5H3,(H,27,29,30)/t20-/m1/s1
InChIKeyCJLJEGRZOFWVRO-HXUWFJFHSA-N
MW464.57 g/mol
LogP3.74
Rot. Bonds8

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

4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 15550321) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID15550321
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ccc(N4CCN[C@@H](C(C)C)C4)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C25H32N6O3/c1-16(2)20-15-31(11-10-26-20)23-7-6-17(14-28-23)19-8-9-27-25(30-19)29-18-12-21(32-3)24(34-5)22(13-18)33-4/h6-9,12-14,16,20,26H,10-11,15H2,1-5H3,(H,27,29,30)/t20-/m1/s1
InChIKeyCJLJEGRZOFWVRO-HXUWFJFHSA-N
XLogP3.74
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.74
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-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 15550321) is 4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is COc1cc(Nc2nccc(-c3ccc(N4CCN[C@@H](C(C)C)C4)nc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is CJLJEGRZOFWVRO-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16(2)20-15-31(11-10-26-20)23-7-6-17(14-28-23)19-8-9-27-25(30-19)29-18-12-21(32-3)24(34-5)22(13-18)33-4/h6-9,12-14,16,20,26H,10-11,15H2,1-5H3,(H,27,29,30)/t20-/m1/s1.
What are the key properties of 4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
4-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 464.57 g/mol, XLogP of 3.74, 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-propan-2-ylpiperazin-1-yl]-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 15550321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).