2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine

C39H44FI2N13O2S2 — CID 164986114

IUPAC2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(I)cn3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(N4CC(=O)N(C)C4=O)cn3)C2)nc1.Fc1ccc(I)cn1
InChIInChI=1S/C19H23N7O2S.C15H18IN5S.C5H3FIN/c1-25-17(27)11-26(19(25)28)14-5-6-16(20-8-14)23-12-3-4-13(7-12)24-18-21-9-15(29-2)10-22-18;1-22-13-8-18-15(19-9-13)21-12-4-3-11(6-12)20-14-5-2-10(16)7-17-14;6-5-2-1-4(7)3-8-5/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3,(H,20,23)(H,21,22,24);2,5,7-9,11-12H,3-4,6H2,1H3,(H,17,20)(H,18,19,21);1-3H/t12-,13-;11-,12-;/m00./s1
InChIKeyGEJGYKHWJBXHKF-KIFZCQGXSA-N
MW1063.81 g/mol
LogP7.91
Rot. Bonds11

About 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine

2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine (PubChem CID 164986114) has the molecular formula C39H44FI2N13O2S2 and a molecular weight of 1063.81 g/mol. Its IUPAC name is 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Name2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine
PubChem CID164986114
Molecular FormulaC39H44FI2N13O2S2
Molecular Weight1063.81 g/mol
Exact Mass1063.13
IUPAC Name2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(I)cn3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(N4CC(=O)N(C)C4=O)cn3)C2)nc1.Fc1ccc(I)cn1
InChIInChI=1S/C19H23N7O2S.C15H18IN5S.C5H3FIN/c1-25-17(27)11-26(19(25)28)14-5-6-16(20-8-14)23-12-3-4-13(7-12)24-18-21-9-15(29-2)10-22-18;1-22-13-8-18-15(19-9-13)21-12-4-3-11(6-12)20-14-5-2-10(16)7-17-14;6-5-2-1-4(7)3-8-5/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3,(H,20,23)(H,21,22,24);2,5,7-9,11-12H,3-4,6H2,1H3,(H,17,20)(H,18,19,21);1-3H/t12-,13-;11-,12-;/m00./s1
InChIKeyGEJGYKHWJBXHKF-KIFZCQGXSA-N
XLogP7.91
TPSA178.97 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.81
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine?
The IUPAC name of 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine (CID 164986114) is 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine.
What is the SMILES notation for 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine?
The canonical SMILES for 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(I)cn3)C2)nc1.CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(N4CC(=O)N(C)C4=O)cn3)C2)nc1.Fc1ccc(I)cn1.
What is the InChIKey of 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine?
The InChIKey is GEJGYKHWJBXHKF-KIFZCQGXSA-N. The full InChI is InChI=1S/C19H23N7O2S.C15H18IN5S.C5H3FIN/c1-25-17(27)11-26(19(25)28)14-5-6-16(20-8-14)23-12-3-4-13(7-12)24-18-21-9-15(29-2)10-22-18;1-22-13-8-18-15(19-9-13)21-12-4-3-11(6-12)20-14-5-2-10(16)7-17-14;6-5-2-1-4(7)3-8-5/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3,(H,20,23)(H,21,22,24);2,5,7-9,11-12H,3-4,6H2,1H3,(H,17,20)(H,18,19,21);1-3H/t12-,13-;11-,12-;/m00./s1.
What are the key properties of 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine?
2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine has a molecular weight of 1063.81 g/mol, XLogP of 7.91, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-iodopyridine;3-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazolidine-2,4-dione;trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-(5-methylsulfanylpyrimidin-2-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 164986114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).