N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane

C22H27N5OS — CID 158017312

IUPACN-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane
SMILESCc1ccc(-c2cc(NC[C@@H](C)c3ccnc4c3OCC4(C)C)ncn2)cn1.S
InChIInChI=1S/C22H25N5O.H2S/c1-14(17-7-8-23-21-20(17)28-12-22(21,3)4)10-25-19-9-18(26-13-27-19)16-6-5-15(2)24-11-16;/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,26,27);1H2/t14-;/m1./s1
InChIKeyFFQAQHSTNZOLOC-PFEQFJNWSA-N
MW409.56 g/mol
LogP4.24
Rot. Bonds5

About N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane

N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane (PubChem CID 158017312) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane.

Molecular Properties

Compound NameN-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane
PubChem CID158017312
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane
SMILESCc1ccc(-c2cc(NC[C@@H](C)c3ccnc4c3OCC4(C)C)ncn2)cn1.S
InChIInChI=1S/C22H25N5O.H2S/c1-14(17-7-8-23-21-20(17)28-12-22(21,3)4)10-25-19-9-18(26-13-27-19)16-6-5-15(2)24-11-16;/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,26,27);1H2/t14-;/m1./s1
InChIKeyFFQAQHSTNZOLOC-PFEQFJNWSA-N
XLogP4.24
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane?
The IUPAC name of N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane (CID 158017312) is N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane.
What is the SMILES notation for N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane?
The canonical SMILES for N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane is Cc1ccc(-c2cc(NC[C@@H](C)c3ccnc4c3OCC4(C)C)ncn2)cn1.S.
What is the InChIKey of N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane?
The InChIKey is FFQAQHSTNZOLOC-PFEQFJNWSA-N. The full InChI is InChI=1S/C22H25N5O.H2S/c1-14(17-7-8-23-21-20(17)28-12-22(21,3)4)10-25-19-9-18(26-13-27-19)16-6-5-15(2)24-11-16;/h5-9,11,13-14H,10,12H2,1-4H3,(H,25,26,27);1H2/t14-;/m1./s1.
What are the key properties of N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane?
N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane has a molecular weight of 409.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,3-dimethyl-2H-furo[3,2-b]pyridin-7-yl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine;sulfane is sourced from PubChem (CID 158017312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).