5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

C17H18BrN5 — CID 162676950

IUPAC5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
SMILESBrc1cnc(N[C@@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C17H18BrN5/c18-14-10-21-17(22-11-4-3-7-19-8-11)23-16(14)13-9-20-15-6-2-1-5-12(13)15/h1-2,5-6,9-11,19-20H,3-4,7-8H2,(H,21,22,23)/t11-/m1/s1
InChIKeyXUBDCIJPSUUTBA-LLVKDONJSA-N
MW372.27 g/mol
LogP3.55
Rot. Bonds3

About 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 162676950) has the molecular formula C17H18BrN5 and a molecular weight of 372.27 g/mol. Its IUPAC name is 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID162676950
Molecular FormulaC17H18BrN5
Molecular Weight372.27 g/mol
Exact Mass371.07
IUPAC Name5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
SMILESBrc1cnc(N[C@@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C17H18BrN5/c18-14-10-21-17(22-11-4-3-7-19-8-11)23-16(14)13-9-20-15-6-2-1-5-12(13)15/h1-2,5-6,9-11,19-20H,3-4,7-8H2,(H,21,22,23)/t11-/m1/s1
InChIKeyXUBDCIJPSUUTBA-LLVKDONJSA-N
XLogP3.55
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (CID 162676950) is 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is Brc1cnc(N[C@@H]2CCCNC2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is XUBDCIJPSUUTBA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18BrN5/c18-14-10-21-17(22-11-4-3-7-19-8-11)23-16(14)13-9-20-15-6-2-1-5-12(13)15/h1-2,5-6,9-11,19-20H,3-4,7-8H2,(H,21,22,23)/t11-/m1/s1.
What are the key properties of 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 372.27 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 162676950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).