UNCBWJVKPSYJLA-QMMMGPOBSA-N

Name: UNCBWJVKPSYJLA-QMMMGPOBSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₄BrFN₈ — CID 50993724

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

SMILESCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1

InChIInChI=1S/C14H14BrFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1

InChIKeyUNCBWJVKPSYJLA-QMMMGPOBSA-N

MW393.22 g/mol

LogP3.12

Rot. Bonds5

About UNCBWJVKPSYJLA-QMMMGPOBSA-N

UNCBWJVKPSYJLA-QMMMGPOBSA-N (PubChem CID 50993724) has the molecular formula C₁₄H₁₄BrFN₈ and a molecular weight of 393.22 g/mol. Its IUPAC name is 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	UNCBWJVKPSYJLA-QMMMGPOBSA-N
PubChem CID	50993724
Molecular Formula	C₁₄H₁₄BrFN₈
Molecular Weight	393.22 g/mol
Exact Mass	392.05
IUPAC Name	5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILES	Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
InChI	InChI=1S/C14H14BrFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
InChIKey	UNCBWJVKPSYJLA-QMMMGPOBSA-N
XLogP	3.12
TPSA	104.30 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.22
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of UNCBWJVKPSYJLA-QMMMGPOBSA-N?

The IUPAC name of UNCBWJVKPSYJLA-QMMMGPOBSA-N (CID 50993724) is 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for UNCBWJVKPSYJLA-QMMMGPOBSA-N?

The canonical SMILES for UNCBWJVKPSYJLA-QMMMGPOBSA-N is Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1.

What is the InChIKey of UNCBWJVKPSYJLA-QMMMGPOBSA-N?

The InChIKey is UNCBWJVKPSYJLA-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14BrFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1.

What are the key properties of UNCBWJVKPSYJLA-QMMMGPOBSA-N?

UNCBWJVKPSYJLA-QMMMGPOBSA-N has a molecular weight of 393.22 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for UNCBWJVKPSYJLA-QMMMGPOBSA-N is sourced from PubChem (CID 50993724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 50993724 — identifiers, structure, computed properties (public domain)

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