4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine

C23H30N8 — CID 59402319

IUPAC4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
SMILESCC1Cc2ccc(-c3cnn(C)c3)cc2CN1c1cc(N2CCC[C@@H](N)C2)nc(N)n1
InChIInChI=1S/C23H30N8/c1-15-8-16-5-6-17(19-11-26-29(2)12-19)9-18(16)13-31(15)22-10-21(27-23(25)28-22)30-7-3-4-20(24)14-30/h5-6,9-12,15,20H,3-4,7-8,13-14,24H2,1-2H3,(H2,25,27,28)/t15?,20-/m1/s1
InChIKeyBHFRUOSVCBCJLG-YQYDADCPSA-N
MW418.55 g/mol
LogP2.34
Rot. Bonds3

About 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine

4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine (PubChem CID 59402319) has the molecular formula C23H30N8 and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
PubChem CID59402319
Molecular FormulaC23H30N8
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
SMILESCC1Cc2ccc(-c3cnn(C)c3)cc2CN1c1cc(N2CCC[C@@H](N)C2)nc(N)n1
InChIInChI=1S/C23H30N8/c1-15-8-16-5-6-17(19-11-26-29(2)12-19)9-18(16)13-31(15)22-10-21(27-23(25)28-22)30-7-3-4-20(24)14-30/h5-6,9-12,15,20H,3-4,7-8,13-14,24H2,1-2H3,(H2,25,27,28)/t15?,20-/m1/s1
InChIKeyBHFRUOSVCBCJLG-YQYDADCPSA-N
XLogP2.34
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine (CID 59402319) is 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine is CC1Cc2ccc(-c3cnn(C)c3)cc2CN1c1cc(N2CCC[C@@H](N)C2)nc(N)n1.
What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine?
The InChIKey is BHFRUOSVCBCJLG-YQYDADCPSA-N. The full InChI is InChI=1S/C23H30N8/c1-15-8-16-5-6-17(19-11-26-29(2)12-19)9-18(16)13-31(15)22-10-21(27-23(25)28-22)30-7-3-4-20(24)14-30/h5-6,9-12,15,20H,3-4,7-8,13-14,24H2,1-2H3,(H2,25,27,28)/t15?,20-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine?
4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine has a molecular weight of 418.55 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopiperidin-1-yl]-6-[3-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59402319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).