N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C28H34N10O4S — CID 78321892

IUPACN-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2c[nH]c3ncnc(N[C@@H](C)c4nc(N5C[C@@H](C)O[C@@H](C)C5)c5c(C)ccn5n4)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H34N10O4S/c1-15-7-8-38-23(15)27(37-12-16(2)42-17(3)13-37)34-24(35-38)18(4)33-26-22-20(11-29-25(22)31-14-32-26)19-9-21(36-43(6,39)40)28(41-5)30-10-19/h7-11,14,16-18,36H,12-13H2,1-6H3,(H2,29,31,32,33)/t16-,17+,18-/m0/s1
InChIKeyKAKTXJVAHGHBIT-KSZLIROESA-N
MW606.71 g/mol
LogP3.54
Rot. Bonds8

About N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 78321892) has the molecular formula C28H34N10O4S and a molecular weight of 606.71 g/mol. Its IUPAC name is N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID78321892
Molecular FormulaC28H34N10O4S
Molecular Weight606.71 g/mol
Exact Mass606.25
IUPAC NameN-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2c[nH]c3ncnc(N[C@@H](C)c4nc(N5C[C@@H](C)O[C@@H](C)C5)c5c(C)ccn5n4)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H34N10O4S/c1-15-7-8-38-23(15)27(37-12-16(2)42-17(3)13-37)34-24(35-38)18(4)33-26-22-20(11-29-25(22)31-14-32-26)19-9-21(36-43(6,39)40)28(41-5)30-10-19/h7-11,14,16-18,36H,12-13H2,1-6H3,(H2,29,31,32,33)/t16-,17+,18-/m0/s1
InChIKeyKAKTXJVAHGHBIT-KSZLIROESA-N
XLogP3.54
TPSA164.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 78321892) is N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2c[nH]c3ncnc(N[C@@H](C)c4nc(N5C[C@@H](C)O[C@@H](C)C5)c5c(C)ccn5n4)c23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is KAKTXJVAHGHBIT-KSZLIROESA-N. The full InChI is InChI=1S/C28H34N10O4S/c1-15-7-8-38-23(15)27(37-12-16(2)42-17(3)13-37)34-24(35-38)18(4)33-26-22-20(11-29-25(22)31-14-32-26)19-9-21(36-43(6,39)40)28(41-5)30-10-19/h7-11,14,16-18,36H,12-13H2,1-6H3,(H2,29,31,32,33)/t16-,17+,18-/m0/s1.
What are the key properties of N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 606.71 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 78321892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).