trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide

C20H28N6OS — CID 154653987

IUPACtrans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide
SMILESCSc1cnc(NCC(C)CNc2ccc([C@H]3C[C@@H]3C(=O)N(C)C)cn2)nc1
InChIInChI=1S/C20H28N6OS/c1-13(9-23-20-24-11-15(28-4)12-25-20)8-21-18-6-5-14(10-22-18)16-7-17(16)19(27)26(2)3/h5-6,10-13,16-17H,7-9H2,1-4H3,(H,21,22)(H,23,24,25)/t13?,16-,17+/m1/s1
InChIKeySHBBMDFWOQJMJY-IIZJFRANSA-N
MW400.55 g/mol
LogP2.95
Rot. Bonds9

About trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide

trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 154653987) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide
PubChem CID154653987
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Nametrans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide
SMILESCSc1cnc(NCC(C)CNc2ccc([C@H]3C[C@@H]3C(=O)N(C)C)cn2)nc1
InChIInChI=1S/C20H28N6OS/c1-13(9-23-20-24-11-15(28-4)12-25-20)8-21-18-6-5-14(10-22-18)16-7-17(16)19(27)26(2)3/h5-6,10-13,16-17H,7-9H2,1-4H3,(H,21,22)(H,23,24,25)/t13?,16-,17+/m1/s1
InChIKeySHBBMDFWOQJMJY-IIZJFRANSA-N
XLogP2.95
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide (CID 154653987) is trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide is CSc1cnc(NCC(C)CNc2ccc([C@H]3C[C@@H]3C(=O)N(C)C)cn2)nc1.
What is the InChIKey of trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is SHBBMDFWOQJMJY-IIZJFRANSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-13(9-23-20-24-11-15(28-4)12-25-20)8-21-18-6-5-14(10-22-18)16-7-17(16)19(27)26(2)3/h5-6,10-13,16-17H,7-9H2,1-4H3,(H,21,22)(H,23,24,25)/t13?,16-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N,N-dimethyl-2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 154653987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).