N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane

C25H32N6OS — CID 159776657

IUPACN-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane
SMILESC[C@H](CNc1cc(-c2ccc(N3CCN(C)CC3)nc2)ncn1)c1cccc2c1OCC2.S
InChIInChI=1S/C25H30N6O.H2S/c1-18(21-5-3-4-19-8-13-32-25(19)21)15-26-23-14-22(28-17-29-23)20-6-7-24(27-16-20)31-11-9-30(2)10-12-31;/h3-7,14,16-18H,8-13,15H2,1-2H3,(H,26,28,29);1H2/t18-;/m1./s1
InChIKeyNGVGBUDWFTYCEA-GMUIIQOCSA-N
MW464.64 g/mol
LogP3.55
Rot. Bonds6

About N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane

N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane (PubChem CID 159776657) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane
PubChem CID159776657
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC NameN-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane
SMILESC[C@H](CNc1cc(-c2ccc(N3CCN(C)CC3)nc2)ncn1)c1cccc2c1OCC2.S
InChIInChI=1S/C25H30N6O.H2S/c1-18(21-5-3-4-19-8-13-32-25(19)21)15-26-23-14-22(28-17-29-23)20-6-7-24(27-16-20)31-11-9-30(2)10-12-31;/h3-7,14,16-18H,8-13,15H2,1-2H3,(H,26,28,29);1H2/t18-;/m1./s1
InChIKeyNGVGBUDWFTYCEA-GMUIIQOCSA-N
XLogP3.55
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine
CID 73213506
N-methyl-8-[(2S)-1-[[6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159476616
N-[(2S)-2-(2,3-dihydrofuro[3,2-b]pyridin-7-yl)propyl]-6-[6-(ethylamino)-3-pyridinyl]pyrimidin-4-amine;sulfane
CID 162215068
N-methyl-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 118982718
N-[2-(2-ethoxyphenyl)ethyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine
CID 130428592
2-[5-[6-[2-(2,3-dihydrofuro[3,2-b]pyridin-7-yl)propylamino]pyrimidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanol
CID 118982561
N-[2-(2-methoxyphenyl)propyl]-6-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-amine
CID 123421438
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
6-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)pyrimidin-4-amine
CID 58940632
N-methyl-8-[(2S)-1-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158388948
6-(6-methyl-3-pyridinyl)-N-[(2S)-2-(4-methylquinazolin-8-yl)propyl]pyrimidin-4-amine;sulfane
CID 157078811
N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158911436

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane?
The IUPAC name of N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane (CID 159776657) is N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane.
What is the SMILES notation for N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane?
The canonical SMILES for N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane is C[C@H](CNc1cc(-c2ccc(N3CCN(C)CC3)nc2)ncn1)c1cccc2c1OCC2.S.
What is the InChIKey of N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane?
The InChIKey is NGVGBUDWFTYCEA-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H30N6O.H2S/c1-18(21-5-3-4-19-8-13-32-25(19)21)15-26-23-14-22(28-17-29-23)20-6-7-24(27-16-20)31-11-9-30(2)10-12-31;/h3-7,14,16-18H,8-13,15H2,1-2H3,(H,26,28,29);1H2/t18-;/m1./s1.
What are the key properties of N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane?
N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane has a molecular weight of 464.64 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dihydro-1-benzofuran-7-yl)propyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine;sulfane is sourced from PubChem (CID 159776657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).