3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide

C19H23ClN6O2 — CID 129132685

IUPAC3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCC(=O)N[C@H]1CCC[C@@H]1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1Cl
InChIInChI=1S/C19H23ClN6O2/c1-10-6-7-12(17(21)28)8-16(10)25-19-22-9-13(20)18(26-19)24-15-5-3-4-14(15)23-11(2)27/h6-9,14-15H,3-5H2,1-2H3,(H2,21,28)(H,23,27)(H2,22,24,25,26)/t14-,15-/m0/s1
InChIKeyVWFXKRIOMLHTJV-GJZGRUSLSA-N
MW402.89 g/mol
LogP2.75
Rot. Bonds6

About 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide

3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 129132685) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide
PubChem CID129132685
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCC(=O)N[C@H]1CCC[C@@H]1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1Cl
InChIInChI=1S/C19H23ClN6O2/c1-10-6-7-12(17(21)28)8-16(10)25-19-22-9-13(20)18(26-19)24-15-5-3-4-14(15)23-11(2)27/h6-9,14-15H,3-5H2,1-2H3,(H2,21,28)(H,23,27)(H2,22,24,25,26)/t14-,15-/m0/s1
InChIKeyVWFXKRIOMLHTJV-GJZGRUSLSA-N
XLogP2.75
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide (CID 129132685) is 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide is CC(=O)N[C@H]1CCC[C@@H]1Nc1nc(Nc2cc(C(N)=O)ccc2C)ncc1Cl.
What is the InChIKey of 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide?
The InChIKey is VWFXKRIOMLHTJV-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-10-6-7-12(17(21)28)8-16(10)25-19-22-9-13(20)18(26-19)24-15-5-3-4-14(15)23-11(2)27/h6-9,14-15H,3-5H2,1-2H3,(H2,21,28)(H,23,27)(H2,22,24,25,26)/t14-,15-/m0/s1.
What are the key properties of 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide?
3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 402.89 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 129132685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).