N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine

C39H40F4N6O3S — CID 172634379

IUPACN-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
SMILESCCSc1nc2c(c(NCc3cccnc3N)n1)COC(c1c(F)c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc(C)c1C(F)(F)F)C2
InChIInChI=1S/C39H40F4N6O3S/c1-5-53-38-47-30-18-32(52-22-29(30)37(48-38)46-19-26-7-6-16-45-36(26)44)33-34(39(41,42)43)23(2)17-31(35(33)40)49(20-24-8-12-27(50-3)13-9-24)21-25-10-14-28(51-4)15-11-25/h6-17,32H,5,18-22H2,1-4H3,(H2,44,45)(H,46,47,48)
InChIKeyKISNWJKSPRQUSP-UHFFFAOYSA-N
MW748.85 g/mol
LogP8.68
Rot. Bonds13

About N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine

N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (PubChem CID 172634379) has the molecular formula C39H40F4N6O3S and a molecular weight of 748.85 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
PubChem CID172634379
Molecular FormulaC39H40F4N6O3S
Molecular Weight748.85 g/mol
Exact Mass748.28
IUPAC NameN-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
SMILESCCSc1nc2c(c(NCc3cccnc3N)n1)COC(c1c(F)c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc(C)c1C(F)(F)F)C2
InChIInChI=1S/C39H40F4N6O3S/c1-5-53-38-47-30-18-32(52-22-29(30)37(48-38)46-19-26-7-6-16-45-36(26)44)33-34(39(41,42)43)23(2)17-31(35(33)40)49(20-24-8-12-27(50-3)13-9-24)21-25-10-14-28(51-4)15-11-25/h6-17,32H,5,18-22H2,1-4H3,(H2,44,45)(H,46,47,48)
InChIKeyKISNWJKSPRQUSP-UHFFFAOYSA-N
XLogP8.68
TPSA107.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-2-pyridin-3-yl-6-[4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]phenyl]quinazolin-4-amine
CID 71179855
N-[3-[8-(2,6-difluorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-(1,3-thiazol-2-yl)acetamide
CID 87543489
1-(4,4-Difluorocyclohexyl)-3-[2-fluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-2-methyl-1,6-naphthyridin-3-yl]-4-methylphenyl]urea
CID 89827761
5-[6-[2-Fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-7-methoxy-4-morpholin-4-ylquinazolin-2-yl]pyridin-2-amine
CID 138479528
5-[6-[2-Fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-7-methoxy-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine
CID 138479638
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
CID 139410447
5-[2-(4-Fluoro-3-methylphenyl)-3-pyridinyl]-2-(4-methoxyphenyl)quinazolin-4-amine
CID 142794239
4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline
CID 145445017
N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 146389376
N,N-bis[(4-methoxyphenyl)methyl]-6-(6-methyl-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 146389541
N-benzylsulfanyl-4-[7-(1,1-difluoropropan-2-yloxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl]-2,3-difluoroaniline
CID 154981050
2,5-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-(4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl)-4-(trifluoromethyl)aniline
CID 155681796

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine (CID 172634379) is N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is CCSc1nc2c(c(NCc3cccnc3N)n1)COC(c1c(F)c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc(C)c1C(F)(F)F)C2.
What is the InChIKey of N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
The InChIKey is KISNWJKSPRQUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F4N6O3S/c1-5-53-38-47-30-18-32(52-22-29(30)37(48-38)46-19-26-7-6-16-45-36(26)44)33-34(39(41,42)43)23(2)17-31(35(33)40)49(20-24-8-12-27(50-3)13-9-24)21-25-10-14-28(51-4)15-11-25/h6-17,32H,5,18-22H2,1-4H3,(H2,44,45)(H,46,47,48).
What are the key properties of N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine?
N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine has a molecular weight of 748.85 g/mol, XLogP of 8.68, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172634379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).