N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide

C42H48N10O6S2 — CID 67433945

IUPACN-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide
SMILESCC(O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(N(C)S(C)(=O)=O)c5)n4n3)cc2)CC1.CN(c1cccc(-c2ccc3cnc(=O)[nH]n23)c1)S(C)(=O)=O
InChIInChI=1S/C28H34N6O3S.C14H14N4O3S/c1-20(35)19-33-15-13-22(14-16-33)21-7-9-24(10-8-21)30-28-29-18-26-11-12-27(34(26)31-28)23-5-4-6-25(17-23)32(2)38(3,36)37;1-17(22(2,20)21)11-5-3-4-10(8-11)13-7-6-12-9-15-14(19)16-18(12)13/h4-12,17-18,20,22,35H,13-16,19H2,1-3H3,(H,30,31);3-9H,1-2H3,(H,16,19)
InChIKeyRGSUXDPZSIEJKU-UHFFFAOYSA-N
MW853.04 g/mol
LogP5.18
Rot. Bonds11

About N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide

N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide (PubChem CID 67433945) has the molecular formula C42H48N10O6S2 and a molecular weight of 853.04 g/mol. Its IUPAC name is N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide
PubChem CID67433945
Molecular FormulaC42H48N10O6S2
Molecular Weight853.04 g/mol
Exact Mass852.32
IUPAC NameN-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide
SMILESCC(O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(N(C)S(C)(=O)=O)c5)n4n3)cc2)CC1.CN(c1cccc(-c2ccc3cnc(=O)[nH]n23)c1)S(C)(=O)=O
InChIInChI=1S/C28H34N6O3S.C14H14N4O3S/c1-20(35)19-33-15-13-22(14-16-33)21-7-9-24(10-8-21)30-28-29-18-26-11-12-27(34(26)31-28)23-5-4-6-25(17-23)32(2)38(3,36)37;1-17(22(2,20)21)11-5-3-4-10(8-11)13-7-6-12-9-15-14(19)16-18(12)13/h4-12,17-18,20,22,35H,13-16,19H2,1-3H3,(H,30,31);3-9H,1-2H3,(H,16,19)
InChIKeyRGSUXDPZSIEJKU-UHFFFAOYSA-N
XLogP5.18
TPSA190.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide (CID 67433945) is N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide is CC(O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(N(C)S(C)(=O)=O)c5)n4n3)cc2)CC1.CN(c1cccc(-c2ccc3cnc(=O)[nH]n23)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide?
The InChIKey is RGSUXDPZSIEJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S.C14H14N4O3S/c1-20(35)19-33-15-13-22(14-16-33)21-7-9-24(10-8-21)30-28-29-18-26-11-12-27(34(26)31-28)23-5-4-6-25(17-23)32(2)38(3,36)37;1-17(22(2,20)21)11-5-3-4-10(8-11)13-7-6-12-9-15-14(19)16-18(12)13/h4-12,17-18,20,22,35H,13-16,19H2,1-3H3,(H,30,31);3-9H,1-2H3,(H,16,19).
What are the key properties of N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide?
N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide has a molecular weight of 853.04 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 67433945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).