N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C20H21N7O3S — CID 155804476

IUPACN-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O
InChIInChI=1S/C20H21N7O3S/c1-27(31(2,29)30)19-13(4-3-8-21-19)12-23-17-7-9-22-20(26-17)24-15-5-6-16-14(10-15)11-18(28)25-16/h3-10H,11-12H2,1-2H3,(H,25,28)(H2,22,23,24,26)
InChIKeyBTIZXJFJJCRTBP-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.12
Rot. Bonds7

About N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 155804476) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
PubChem CID155804476
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC NameN-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O
InChIInChI=1S/C20H21N7O3S/c1-27(31(2,29)30)19-13(4-3-8-21-19)12-23-17-7-9-22-20(26-17)24-15-5-6-16-14(10-15)11-18(28)25-16/h3-10H,11-12H2,1-2H3,(H,25,28)(H2,22,23,24,26)
InChIKeyBTIZXJFJJCRTBP-UHFFFAOYSA-N
XLogP2.12
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 155804476) is N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is BTIZXJFJJCRTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-27(31(2,29)30)19-13(4-3-8-21-19)12-23-17-7-9-22-20(26-17)24-15-5-6-16-14(10-15)11-18(28)25-16/h3-10H,11-12H2,1-2H3,(H,25,28)(H2,22,23,24,26).
What are the key properties of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155804476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).