N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

C28H34N6O3S — CID 57402768

IUPACN-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESC[C@H](O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIInChI=1S/C28H34N6O3S/c1-20(35)19-33-16-14-22(15-17-33)21-8-10-23(11-9-21)30-28-29-18-24-12-13-27(34(24)31-28)25-6-4-5-7-26(25)32(2)38(3,36)37/h4-13,18,20,22,35H,14-17,19H2,1-3H3,(H,30,31)/t20-/m0/s1
InChIKeyQSAUPKPUCQZYSW-FQEVSTJZSA-N
MW534.69 g/mol
LogP4.10
Rot. Bonds8

About N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 57402768) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID57402768
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC NameN-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESC[C@H](O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIInChI=1S/C28H34N6O3S/c1-20(35)19-33-16-14-22(15-17-33)21-8-10-23(11-9-21)30-28-29-18-24-12-13-27(34(24)31-28)25-6-4-5-7-26(25)32(2)38(3,36)37/h4-13,18,20,22,35H,14-17,19H2,1-3H3,(H,30,31)/t20-/m0/s1
InChIKeyQSAUPKPUCQZYSW-FQEVSTJZSA-N
XLogP4.10
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 57402768) is N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is C[C@H](O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1.
What is the InChIKey of N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is QSAUPKPUCQZYSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-20(35)19-33-16-14-22(15-17-33)21-8-10-23(11-9-21)30-28-29-18-24-12-13-27(34(24)31-28)25-6-4-5-7-26(25)32(2)38(3,36)37/h4-13,18,20,22,35H,14-17,19H2,1-3H3,(H,30,31)/t20-/m0/s1.
What are the key properties of N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 534.69 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 57402768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).