[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

C25H34N6O2S — CID 154653486

IUPAC[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCSc1cnc(NC[C@H](C)CNc2ccc([C@H]3C[C@@H]3C(=O)N3CCC4(CC3)COC4)cn2)nc1
InChIInChI=1S/C25H34N6O2S/c1-17(11-28-24-29-13-19(34-2)14-30-24)10-26-22-4-3-18(12-27-22)20-9-21(20)23(32)31-7-5-25(6-8-31)15-33-16-25/h3-4,12-14,17,20-21H,5-11,15-16H2,1-2H3,(H,26,27)(H,28,29,30)/t17-,20-,21+/m1/s1
InChIKeyYDUKMNIJVMGNTO-UIFIKXQLSA-N
MW482.65 g/mol
LogP3.50
Rot. Bonds9

About [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (PubChem CID 154653486) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

Compound Name[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
PubChem CID154653486
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC Name[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCSc1cnc(NC[C@H](C)CNc2ccc([C@H]3C[C@@H]3C(=O)N3CCC4(CC3)COC4)cn2)nc1
InChIInChI=1S/C25H34N6O2S/c1-17(11-28-24-29-13-19(34-2)14-30-24)10-26-22-4-3-18(12-27-22)20-9-21(20)23(32)31-7-5-25(6-8-31)15-33-16-25/h3-4,12-14,17,20-21H,5-11,15-16H2,1-2H3,(H,26,27)(H,28,29,30)/t17-,20-,21+/m1/s1
InChIKeyYDUKMNIJVMGNTO-UIFIKXQLSA-N
XLogP3.50
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The IUPAC name of [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (CID 154653486) is [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.
What is the SMILES notation for [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The canonical SMILES for [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is CSc1cnc(NC[C@H](C)CNc2ccc([C@H]3C[C@@H]3C(=O)N3CCC4(CC3)COC4)cn2)nc1.
What is the InChIKey of [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The InChIKey is YDUKMNIJVMGNTO-UIFIKXQLSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-17(11-28-24-29-13-19(34-2)14-30-24)10-26-22-4-3-18(12-27-22)20-9-21(20)23(32)31-7-5-25(6-8-31)15-33-16-25/h3-4,12-14,17,20-21H,5-11,15-16H2,1-2H3,(H,26,27)(H,28,29,30)/t17-,20-,21+/m1/s1.
What are the key properties of [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
[(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 482.65 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[6-[[(2R)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 154653486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).