acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide

C22H25N7O6S — CID 158792994

IUPACacetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide
SMILESCC(=O)O.CC(=O)O.CS(=O)(=O)Nc1cccc(-c2cc(Nc3ccnc(N)n3)cc3cn[nH]c23)c1
InChIInChI=1S/C18H17N7O2S.2C2H4O2/c1-28(26,27)25-13-4-2-3-11(7-13)15-9-14(8-12-10-21-24-17(12)15)22-16-5-6-20-18(19)23-16;2*1-2(3)4/h2-10,25H,1H3,(H,21,24)(H3,19,20,22,23);2*1H3,(H,3,4)
InChIKeyQUSNJLZKYZJPHT-UHFFFAOYSA-N
MW515.55 g/mol
LogP2.90
Rot. Bonds5

About acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide

acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide (PubChem CID 158792994) has the molecular formula C22H25N7O6S and a molecular weight of 515.55 g/mol. Its IUPAC name is acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Nameacetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide
PubChem CID158792994
Molecular FormulaC22H25N7O6S
Molecular Weight515.55 g/mol
Exact Mass515.16
IUPAC Nameacetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide
SMILESCC(=O)O.CC(=O)O.CS(=O)(=O)Nc1cccc(-c2cc(Nc3ccnc(N)n3)cc3cn[nH]c23)c1
InChIInChI=1S/C18H17N7O2S.2C2H4O2/c1-28(26,27)25-13-4-2-3-11(7-13)15-9-14(8-12-10-21-24-17(12)15)22-16-5-6-20-18(19)23-16;2*1-2(3)4/h2-10,25H,1H3,(H,21,24)(H3,19,20,22,23);2*1H3,(H,3,4)
InChIKeyQUSNJLZKYZJPHT-UHFFFAOYSA-N
XLogP2.90
TPSA213.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 157327076
acetic acid;4-N-[7-(1H-indol-5-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 159835532
4-N-(7-thiophen-3-yl-1H-indazol-5-yl)pyrimidine-2,4-diamine
CID 46224700
4-N-[7-(1H-indol-6-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024147
5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]-1H-indole-3-carbaldehyde
CID 57493629
acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol
CID 157480992
4-N-[7-[1-(2-aminoethyl)indol-5-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024207
acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159948025
4-N-[7-(5-amino-1H-indol-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 89329526
6-amino-3-[3-(methanesulfonamido)phenyl]pyridine-2-carboxylic acid
CID 53229646
4-N-[7-[1-(3-aminopropyl)indol-6-yl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 59024413
3-[3-(methanesulfonamido)phenyl]pyridine-4-carboxylic acid
CID 53224449

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide?
The IUPAC name of acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide (CID 158792994) is acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide is CC(=O)O.CC(=O)O.CS(=O)(=O)Nc1cccc(-c2cc(Nc3ccnc(N)n3)cc3cn[nH]c23)c1.
What is the InChIKey of acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide?
The InChIKey is QUSNJLZKYZJPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S.2C2H4O2/c1-28(26,27)25-13-4-2-3-11(7-13)15-9-14(8-12-10-21-24-17(12)15)22-16-5-6-20-18(19)23-16;2*1-2(3)4/h2-10,25H,1H3,(H,21,24)(H3,19,20,22,23);2*1H3,(H,3,4).
What are the key properties of acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide?
acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide has a molecular weight of 515.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 158792994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).