7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide

C22H22ClN6O2+ — CID 123950751

IUPAC7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide
SMILESCNC(=O)c1cc2cc(Nc3nc(-c4cc(COC)ccn4)cc[n+]3C)cc(Cl)c2[nH]1
InChIInChI=1S/C22H21ClN6O2/c1-24-21(30)19-10-14-9-15(11-16(23)20(14)27-19)26-22-28-17(5-7-29(22)2)18-8-13(12-31-3)4-6-25-18/h4-11H,12H2,1-3H3,(H2,24,25,27,30)/p+1
InChIKeyGDNUNYPKKFMGMT-UHFFFAOYSA-O
MW437.91 g/mol
LogP3.35
Rot. Bonds6

About 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide

7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide (PubChem CID 123950751) has the molecular formula C22H22ClN6O2+ and a molecular weight of 437.91 g/mol. Its IUPAC name is 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide
PubChem CID123950751
Molecular FormulaC22H22ClN6O2+
Molecular Weight437.91 g/mol
Exact Mass437.15
IUPAC Name7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide
SMILESCNC(=O)c1cc2cc(Nc3nc(-c4cc(COC)ccn4)cc[n+]3C)cc(Cl)c2[nH]1
InChIInChI=1S/C22H21ClN6O2/c1-24-21(30)19-10-14-9-15(11-16(23)20(14)27-19)26-22-28-17(5-7-29(22)2)18-8-13(12-31-3)4-6-25-18/h4-11H,12H2,1-3H3,(H2,24,25,27,30)/p+1
InChIKeyGDNUNYPKKFMGMT-UHFFFAOYSA-O
XLogP3.35
TPSA95.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N,N-dimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
CID 71233789
7-chloro-N,N-dimethyl-5-[[4-(1-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide
CID 72188219
1-[1-[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 72188237
[7-chloro-5-[[4-(1-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 89866675
9-[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one
CID 89866688
1-[1-[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 89866690
{5-[4-(4-methoxymethyl-pyridin-2-yl)-pyrimidin-2-ylamino]-1H-indol-2-yl}-(4-methyl-piperazin-1-yl)-methanone
CID 68296624
[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone
CID 71233736
5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N-dimethyl-1H-indole-2-carboxamide
CID 71233738
5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-N,N,7-trimethyl-1H-indole-2-carboxamide
CID 71233747
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233748
[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233755

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide (CID 123950751) is 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide is CNC(=O)c1cc2cc(Nc3nc(-c4cc(COC)ccn4)cc[n+]3C)cc(Cl)c2[nH]1.
What is the InChIKey of 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is GDNUNYPKKFMGMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21ClN6O2/c1-24-21(30)19-10-14-9-15(11-16(23)20(14)27-19)26-22-28-17(5-7-29(22)2)18-8-13(12-31-3)4-6-25-18/h4-11H,12H2,1-3H3,(H2,24,25,27,30)/p+1.
What are the key properties of 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide?
7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 437.91 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]-1-methylpyrimidin-1-ium-2-yl]amino]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 123950751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).