N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C26H34N6O3S — CID 16722834

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H34N6O3S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32-12-14-35-15-13-32)30-24(19)28-22-6-5-7-23(16-22)36(33,34)31-26(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30)
InChIKeyMMXZBJJTHQWMEN-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.18
Rot. Bonds8

About N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 16722834) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID16722834
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H34N6O3S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32-12-14-35-15-13-32)30-24(19)28-22-6-5-7-23(16-22)36(33,34)31-26(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30)
InChIKeyMMXZBJJTHQWMEN-UHFFFAOYSA-N
XLogP4.18
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 16722834) is N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is MMXZBJJTHQWMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32-12-14-35-15-13-32)30-24(19)28-22-6-5-7-23(16-22)36(33,34)31-26(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 510.66 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 16722834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).