2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine

C23H29N7 — CID 170049224

IUPAC2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
SMILESCCN1C[C@H](c2nc(Nc3ccnc(C)c3)cc(-c3cncc(C)n3)n2)CC[C@@H]1C
InChIInChI=1S/C23H29N7/c1-5-30-14-18(7-6-17(30)4)23-28-20(21-13-24-12-16(3)26-21)11-22(29-23)27-19-8-9-25-15(2)10-19/h8-13,17-18H,5-7,14H2,1-4H3,(H,25,27,28,29)/t17-,18+/m0/s1
InChIKeyICDKOYJYHJWFFU-ZWKOTPCHSA-N
MW403.53 g/mol
LogP4.28
Rot. Bonds5

About 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine

2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine (PubChem CID 170049224) has the molecular formula C23H29N7 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
PubChem CID170049224
Molecular FormulaC23H29N7
Molecular Weight403.53 g/mol
Exact Mass403.25
IUPAC Name2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
SMILESCCN1C[C@H](c2nc(Nc3ccnc(C)c3)cc(-c3cncc(C)n3)n2)CC[C@@H]1C
InChIInChI=1S/C23H29N7/c1-5-30-14-18(7-6-17(30)4)23-28-20(21-13-24-12-16(3)26-21)11-22(29-23)27-19-8-9-25-15(2)10-19/h8-13,17-18H,5-7,14H2,1-4H3,(H,25,27,28,29)/t17-,18+/m0/s1
InChIKeyICDKOYJYHJWFFU-ZWKOTPCHSA-N
XLogP4.28
TPSA79.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine?
The IUPAC name of 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine (CID 170049224) is 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine is CCN1C[C@H](c2nc(Nc3ccnc(C)c3)cc(-c3cncc(C)n3)n2)CC[C@@H]1C.
What is the InChIKey of 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine?
The InChIKey is ICDKOYJYHJWFFU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H29N7/c1-5-30-14-18(7-6-17(30)4)23-28-20(21-13-24-12-16(3)26-21)11-22(29-23)27-19-8-9-25-15(2)10-19/h8-13,17-18H,5-7,14H2,1-4H3,(H,25,27,28,29)/t17-,18+/m0/s1.
What are the key properties of 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine?
2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine has a molecular weight of 403.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]-6-(6-methylpyrazin-2-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 170049224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).