N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine

C26H30N4O3S — CID 146780859

IUPACN,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine
SMILESCc1cc2cc(Oc3ccnc(Cc4cccc(CS(=O)(=O)CCCN(C)C)c4)n3)ccc2[nH]1
InChIInChI=1S/C26H30N4O3S/c1-19-14-22-17-23(8-9-24(22)28-19)33-26-10-11-27-25(29-26)16-20-6-4-7-21(15-20)18-34(31,32)13-5-12-30(2)3/h4,6-11,14-15,17,28H,5,12-13,16,18H2,1-3H3
InChIKeyRTQIVBOOWUWKTF-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.52
Rot. Bonds10

About N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine

N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine (PubChem CID 146780859) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine
PubChem CID146780859
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine
SMILESCc1cc2cc(Oc3ccnc(Cc4cccc(CS(=O)(=O)CCCN(C)C)c4)n3)ccc2[nH]1
InChIInChI=1S/C26H30N4O3S/c1-19-14-22-17-23(8-9-24(22)28-19)33-26-10-11-27-25(29-26)16-20-6-4-7-21(15-20)18-34(31,32)13-5-12-30(2)3/h4,6-11,14-15,17,28H,5,12-13,16,18H2,1-3H3
InChIKeyRTQIVBOOWUWKTF-UHFFFAOYSA-N
XLogP4.52
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine with MolForge

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Related Compounds

Surufatinib
CID 52920501
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
6-(1H-indol-5-yloxy)-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646047
5-[(1E)-(methoxyimino)methyl]-6-[(1-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646048
5-[(1E)-(methoxyimino)methyl]-6-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646049
5-[(1E)-(methoxyimino)methyl]-6-[(3-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646050
6-[(4-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646051
6-[(6-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646052
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-(propoxyimino)methyl]pyrimidin-4-amine
CID 23646053
5-[(1E)-(butoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646054
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-en-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646055
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-yn-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646056

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine (CID 146780859) is N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine is Cc1cc2cc(Oc3ccnc(Cc4cccc(CS(=O)(=O)CCCN(C)C)c4)n3)ccc2[nH]1.
What is the InChIKey of N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine?
The InChIKey is RTQIVBOOWUWKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-19-14-22-17-23(8-9-24(22)28-19)33-26-10-11-27-25(29-26)16-20-6-4-7-21(15-20)18-34(31,32)13-5-12-30(2)3/h4,6-11,14-15,17,28H,5,12-13,16,18H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine?
N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine has a molecular weight of 478.62 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenyl]methylsulfonyl]propan-1-amine is sourced from PubChem (CID 146780859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).